3,3-二甲基-1-氯丁烷 | 2855-08-5

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机氯化物
• 中文名称: 3,3-二甲基-1-氯丁烷
• 中文别名: 1-氯-3,3-二甲基丁烷
• 英文名称: 1-chloro-3,3-dimethylbutane
• CAS: 2855-08-5
• 化学式: C₆H₁₃Cl
• mdl: MFCD00018980
• 分子量: 120.622
• InChiKey: XGCKOSFYXBAPQM-UHFFFAOYSA-N

物化性质

• 熔点：
  -35.1°C (estimate)
• 沸点：
  116-118°C
• 密度：
  0,867 g/cm3
• 闪点：
  7°C
• 保留指数：
  831;832;841
• 稳定性/保质期：
  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• 危险等级：
  3
• 危险类别码：
  R11
• 危险品运输编号：
  1993
• 海关编码：
  2903199000
• 包装等级：
  II
• 危险类别：
  3
• 安全说明：
  S16,S33,S9

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 1-Chloro-3,3-dimethylbutane
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No. : 2855-08-5
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Flammable liquids (Category 2), H225
Acute toxicity, Oral (Category 4), H302
Skin irritation (Category 2), H315
Eye irritation (Category 2), H319
Specific target organ toxicity - single exposure (Category 3), H335
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
F, Xn Highly flammable, Harmful R11, R22, R36/37/38, R52/53
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Danger
Hazard statement(s)
H225 Highly flammable liquid and vapour.
H302 Harmful if swallowed.
H315 Causes skin irritation.
H319 Causes serious eye irritation.
H335 May cause respiratory irritation.
Precautionary statement(s)
P210 Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Formula : C6H13Cl
Molecular Weight : 120,62 g/mol
CAS-No. : 2855-08-5
EC-No. : 220-665-2
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
1-Chloro-3,3-dimethylbutane
Flam. Liq. 2; Acute Tox. 4; -
Skin Irrit. 2; Eye Irrit. 2; STOT
SE 3; H225, H302, H315,
H319, H335
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
1-Chloro-3,3-dimethylbutane
F, Xn, R11 - R22 - R36/37/38 - -
R52/53
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with
water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
no data available

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SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
For small (incipient) fires, use media such as "alcohol" foam, dry chemical, or carbon dioxide. For large
fires, apply water from as far as possible. Use very large quantities (flooding) of water applied as a mist or
spray; solid streams of water may be ineffective. Cool all affected containers with flooding quantities of
water.
Special hazards arising from the substance or mixture
Carbon oxides, Hydrogen chloride gas
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
Use water spray to cool unopened containers.

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid breathing vapours, mist or gas. Ensure adequate ventilation.
Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapours accumulating to
form explosive concentrations. Vapours can accumulate in low areas.
For personal protection see section 8.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the
environment must be avoided.
Methods and materials for containment and cleaning up
Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and
place in container for disposal according to local regulations (see section 13).
Reference to other sections
For disposal see section 13.

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SECTION 7: Handling and storage
Precautions for safe handling
Avoid contact with skin and eyes. Avoid inhalation of vapour or mist.
Keep away from sources of ignition - No smoking.Take measures to prevent the build up of electrostatic
charge.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
opened must be carefully resealed and kept upright to prevent leakage.
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Face shield and safety glasses Use equipment for eye protection tested and approved under
appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, Flame retardant antistatic protective clothing, The type
of protective equipment must be selected according to the concentration and amount of the
dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator
with multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup
to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
respirator. Use respirators and components tested and approved under appropriate government
standards such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into
the environment must be avoided.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: liquid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and 116 - 118 °C at 1.013 hPa
boiling range
g) Flash point 7 °C
h) Evapouration rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density 0,867 g/cm3
n) Water solubility no data available
o) Partition coefficient: n- log Pow: 3,025
octanol/water
p) Auto-ignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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SECTION 10: Stability and reactivity
Reactivity
no data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
Heat, flames and sparks. Extremes of temperature and direct sunlight.
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available
In the event of fire: see section 5

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SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
no data available
Inhalation: no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitisation
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
Inhalation - May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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SECTION 12: Ecological information
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
Other adverse effects
Harmful to aquatic life.

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SECTION 13: Disposal considerations
Waste treatment methods
Product
Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting
as this material is highly flammable. Offer surplus and non-recyclable solutions to a licensed disposal
company. Contact a licensed professional waste disposal service to dispose of this material.
Contaminated packaging
Dispose of as unused product.

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SECTION 14: Transport information
UN number
ADR/RID: 1993 IMDG: 1993 IATA: 1993
UN proper shipping name
ADR/RID: FLAMMABLE LIQUID, N.O.S. (1-Chloro-3,3-dimethylbutane)
IMDG: FLAMMABLE LIQUID, N.O.S. (1-Chloro-3,3-dimethylbutane)
IATA: Flammable liquid, n.o.s. (1-Chloro-3,3-dimethylbutane)
Transport hazard class(es)
ADR/RID: 3 IMDG: 3 IATA: 3
Packaging group
ADR/RID: II IMDG: II IATA: II
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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SECTION 15: Regulatory information
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
For this product a chemical safety assessment was not carried out

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SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
Acute Tox. Acute toxicity
Eye Irrit. Eye irritation
Flam. Liq. Flammable liquids
H225 Highly flammable liquid and vapour.
H302 Harmful if swallowed.
H315 Causes skin irritation.
H319 Causes serious eye irritation.
H335 May cause respiratory irritation.
Skin Irrit. Skin irritation
Full text of R-phrases referred to under sections 2 and 3
F Highly flammable
Xn Harmful
R11 Highly flammable.
R22 Harmful if swallowed.
R36/37/38 Irritating to eyes, respiratory system and skin.
R52/53 Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic
environment.
Further information
Copyright 2013 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  3,3-二甲基-1-氯丁烷 在 盐酸 作用下， 以 乙醚 为溶剂， 生成 2-chloro-2,5,5-trimethylhexane
  参考文献：
  名称：

  Die Solvoyse von 4-substitutionierten 2-Chlor-2-methylbutanen †

  摘要：

  已经研究了十六种4-取代的2-氯-2-甲基丁烷在二恶烷水溶液中的溶剂化作用。

  DOI：

  10.1002/hlca.19790620614
• 作为产物：
  描述：

  2,2-二甲基丁烷 在 C₁₃H₁₂ClF₆NO 、 caesium carbonate 、 过氧化苯甲酰 作用下， 以40%的产率得到3,3-二甲基-1-氯丁烷
  参考文献：
  名称：

  使用氮中心自由基在分子间脂肪族C–H官能化中由试剂决定的位点选择性†

  摘要：

  分子间脂肪族C–H键官能化的位点选择性对于这些转化的价值至关重要。尽管这些反应的范围不断扩大，但位点的选择性仍主要取决于底物CH键的固有反应性。在本文中，我们介绍了使用氮中心的酰胺基对分子间脂肪族CH官能化进行试剂控制的位点选择性。对酰胺的简单修饰可在一系列简单和复杂的底物上导致分子间C–H功能化中较高的位点选择性。DFT计算表明，反应中以氮为中心的自由基的空间需求在很大程度上受到起始酰胺取代模式的影响。

  DOI：

  10.1039/c8sc01756e

文献信息

• [EN] BIS-(ARYL/HETEROARYL)-METHYLENE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS CONTAINING SAME AND THEIR USE FOR TREATING CANCER<br/>[FR] COMPOSÉS DE BIS(ARYL/HÉTÉROARYL)MÉTHYLÈNE, COMPOSITIONS PHARMACEUTIQUES LES CONTENANT ET LEUR UTILISATION POUR LE TRAITEMENT DU CANCER
  申请人：UNIV MCGILL

  公开号：WO2013091082A1

  公开（公告）日：2013-06-27

  The present disclosure relates to novel bis-(aryl/heteroaryl)-methylene compounds of formula (I) having vitamin D receptor agonist and histone deacetylase (HDAC) inhibitory efficacy as well as to methods for reducing or inhibiting the proliferation of cancer cells or for treating cancer cells.

  本公开涉及具有维生素D受体激动剂和组蛋白去乙酰化酶（HDAC）抑制活性的新型双（芳基/杂芳基）亚甲基化合物（I）的公式，以及用于减少或抑制癌细胞增殖或治疗癌细胞的方法。
• [EN] METHOD OF CONVERTING ALCOHOL TO HALIDE<br/>[FR] PROCÉDÉ DE CONVERSION D'UN ALCOOL EN HALOGÉNURE
  申请人：UNIV SAARLAND

  公开号：WO2016202894A1

  公开（公告）日：2016-12-22

  The present invention relates to a method of converting an alcohol into a corresponding halide. This method comprises reacting the alcohol with an optionally substituted aromatic carboxylic acid halide in presence of an N-substituted formamide to replace a hydroxyl group of the alcohol by a halogen atom. The present invention also relates to a method of converting an alcohol into a corresponding substitution product. The second method comprises: (a) performing the method of the invention of converting an alcohol into the corresponding halide; and (b) reacting the corresponding halide with a nucleophile to convert the halide into the nucleophilic substitution product.

  本发明涉及一种将醇转化为相应卤化物的方法。该方法包括在N-取代甲酰胺的存在下，将醇与可选择取代的芳香羧酸卤化物反应，以通过卤原子取代醇的羟基。本发明还涉及一种将醇转化为相应取代产物的方法。第二种方法包括：(a)执行将醇转化为相应卤化物的本发明方法；以及(b)将相应卤化物与亲核试剂反应，将卤化物转化为亲核取代产物。
• Synthesis and Biological Characterization of B-Ring Amino Analogues of Potent Benzothiadiazine Hepatitis C Virus Polymerase Inhibitors
  作者：John T. Randolph、Charles A. Flentge、Peggy P. Huang、Douglas K. Hutchinson、Larry L. Klein、Hock B. Lim、Rubina Mondal、Thomas Reisch、Debra A. Montgomery、Wen W. Jiang、Sherie V. Masse、Lisa E. Hernandez、Rodger F. Henry、Yaya Liu、Gennadiy Koev、Warren M. Kati、Kent D. Stewart、David W. A. Beno、Akhteruzzaman Molla、Dale J. Kempf

  DOI：10.1021/jm801485z

  日期：2009.5.28

  Benzothiadiazine inhibitors of the HCV NS5B RNA-dependent RNA polymerase are an important class of non-nucleoside inhibitors that have received considerable attention in the search for novel HCV therapeutics. Research in our laboratories has identified a novel series of tetracyclic benzothiadiazine inhibitors of HCV polymerase bearing a benzylamino substituent on the B-ring. Compounds in this series

  HCV NS5B RNA依赖性RNA聚合酶的苯并噻二嗪抑制剂是重要的一类非核苷抑制剂，在寻找新的HCV治疗剂时受到了极大的关注。我们实验室的研究已经确定了一系列新的HCV聚合酶四环苯并噻二嗪抑制剂，其在B环上带有一个苄基氨基取代基。该系列化合物在基因型1a和1b聚合酶抑制试验和亚基因组复制子试验中均表现出低纳摩尔活性。大鼠体内药代动力学特性的优化产生了化合物30，该化合物具有良好的口服生物利用度（F = 56％）和良好的组织分布药物特性，且肝/血浆比例高。化合物30在复制子检测中是强效抑制剂，针对基因型1a和1b的EC 50值分别为10和6 nM。
• Influence of Bulky Substituents on Histamine H₃ Receptor Agonist/Antagonist Properties
  作者：Astrid Sasse、Xavier Ligneau、Agnès Rouleau、Sigurd Elz、C. Robin Ganellin、Jean-Michel Arrang、Jean-Charles Schwartz、Walter Schunack、Holger Stark

  DOI：10.1021/jm020910m

  日期：2002.8.1

  belonging to the carbamate or ether series possessing (partial) agonist properties on screening assays of the histamine H(3) receptor. One pair of enantiomers in the series of alpha-methyl-branched chiral carbamates was stereoselectively prepared in high optical yields. Enantiomeric purity was checked by Mosher amide derivatives of precursors and capillary electrophoresis of the final compounds with

  在组胺H（3）受体筛选试验中，基于属于氨基甲酸酯或醚系列的具有（部分）激动剂特性的先导化合物，设计了3-（1H-咪唑-4-基）丙醇的新型衍生物。以高光学产率立体选择性地制备了α-甲基支化手性氨基甲酸酯系列中的一对对映异构体。通过前体的Mosher酰胺衍生物和以三甲基-β-环糊精为手性选择剂的最终化合物的毛细管电泳，检查对映体的纯度，确定为> / = 95％。在各种组胺H（3）受体测定中体外和体内研究了新型化合物。一些化合物对大鼠大脑皮层的突触体显示部分激动剂活性，而其他化合物仅表现出拮抗剂特性。在[（125）I] iodoproxyfan对人组胺H（3）受体的结合研究中对所选化合物进行了研究，结果显示在纳摩尔浓度范围内具有高亲和力。在口服给予小鼠后的体内条件下，某些化合物以低剂量在脑中表现出部分或全部激动剂活性。一对手性氨基甲酸酯（9）的（S）-对映异构体被证明是eutomer。因此，选择
• Imidazole derivatives as histamine receptor H3 (ANT) agonists
  申请人：Institut National de la Sante et de la Recherche Medical

  公开号：US06248765B1

  公开（公告）日：2001-06-19

  Novel imidazole derivatives as histamine receptor H3 antagonists and/or agonists, preparation thereof and therapeutical uses thereof. Chemical compounds for use as histamine receptor H3 agonists, partial agonists or antagonists, having general formula (Ia) or (Ib), the use thereof for making drugs, and methods for revealing the agonist, partial agonist or antagonist activity of such compounds in vivo, are disclosed.

  新型咪唑衍生物作为组胺受体H3拮抗剂和/或激动剂，其制备和治疗用途。用作组胺受体H3激动剂、部分激动剂或拮抗剂的化合物，具有通式(Ia)或(Ib)，其用于制备药物的用途，并公开了在体内揭示这类化合物的激动剂、部分激动剂或拮抗剂活性的方法。

表征谱图