3-(氯甲基)-3-甲基氧杂环丁烷 | 822-48-0

• 物质功能分类: 化学试剂 - 有机试剂 - 卤代脂肪烃
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氧杂环丁烷
• 中文名称: 3-(氯甲基)-3-甲基氧杂环丁烷
• 中文别名: 3-氯甲基-3-甲基氧杂环丁烷
• 英文名称: 3-chloromethyl-3-methyl oxetane
• 英文别名: 2-(chloromethyl)-2-methyl-1,3-epoxypropane；3-(chloromethyl)-3-methyloxetane；3-Methyl-3-(chloromethyl)oxetane；3-methyl-3-chloromethyl-oxetane；3-chloromethyl-3-methyloxetane；3-Chloromethyl-3-methyloxetan
• CAS: 822-48-0
• 化学式: C₅H₉ClO
• mdl: MFCD01709552
• 分子量: 120.579
• InChiKey: MCZYEFODKAZWIH-UHFFFAOYSA-N

物化性质

• 熔点：
  138 °C
• 沸点：
  88 °C / 97.5mmHg
• 密度：
  1.10

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  7
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险等级：
  3
• 海关编码：
  2932999099
• 危险品运输编号：
  UN 1993
• 储存条件：
  室温且干燥环境下使用。

SDS

3-(Chloromethyl)-3-methyloxetane Revision number: 5
SAFETY DATA SHEET

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Section 1. IDENTIFICATION
Product name: 3-(Chloromethyl)-3-methyloxetane

Revision number: 5

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Section 2. HAZARDS IDENTIFICATION
GHS classification
PHYSICAL HAZARDS
Category 3
Flammable liquids
HEALTH HAZARDS
Category 4
Acute toxicity (Oral)
ENVIRONMENTAL HAZARDS Not classified
GHS label elements, including precautionary statements
Pictograms or hazard symbols
Signal word Warning
Hazard statements Flammable liquid and vapour
Harmful if swallowed
Precautionary statements:
Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
[Prevention]
Keep container tightly closed.
Use explosion-proof electrical/ventilating/lighting equipment. Take precautionary
measures against ignition by the static discharge and the spark.
Do not eat, drink or smoke when using this product.
Wash hands thoroughly after handling.
Wear protective gloves/eye protection/face protection.
[Response] IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell.
Rinse mouth.
IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse
skin with water/shower.
[Storage] Store in a well-ventilated place. Keep cool.
[Disposal] Dispose of contents/container through a waste management company authorized by
the local government.

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Components: 3-(Chloromethyl)-3-methyloxetane
Percent: >98.0%(GC)
822-48-0
CAS Number:
Synonyms: 2-(Chloromethyl)-2-methyl-1,3-epoxypropane
3-(Chloromethyl)-3-methyloxetane

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Chemical Formula: C5H9ClO

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Section 4. FIRST AID MEASURES
Inhalation: Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Get medical advice/attention if you feel unwell.
Skin contact: Remove/Take off immediately all contaminated clothing. Rinse skin with
water/shower. If skin irritation or rash occurs: Get medical advice/attention.
Eye contact: Rinse cautiously with water for several minutes. Remove contact lenses, if present
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Call a POISON CENTER or doctor/physician if you feel unwell. Rinse mouth.
Ingestion:
Protection of first-aiders: A rescuer should wear personal protective equipment, such as rubber gloves and air-
tight goggles.

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Section 5. FIRE-FIGHTING MEASURES
Dry chemical, foam, water spray, carbon dioxide.
Suitable extinguishing
media:
Unsuitable extinguishing Solid streams of water
media:
Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
from the chemical: generate poisonous fume.
Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Keep containers cool by
spraying with water. Eliminate all ignition sources if safe to do so.
Special protective When extinguishing fire, be sure to wear personal protective equipment.
equipment for firefighters:

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, Use personal protective equipment. Keep people away from and upwind of spill/leak.
protective equipment and Ensure adequate ventilation. Entry to non-involved personnel should be controlled
emergency procedures: around the leakage area by roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Absorb spilled material in dry sand or inert absorbent before recovering it into an
containment and cleaning airtight container. In case of large amount of spillage, contain a spill by bunding.
up: Adhered or collected material should be promptly disposed of, in accordance with
appropriate laws and regulations.
Prevention of secondary Remove all sources of ignition. Fire-extinguishing devices should be prepared in
case of a fire. Use spark-proof tools and explosion-proof equipment.
hazards:

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Technical measures: Handling is performed in a well ventilated place. Wear suitable protective equipment.
Prevent generation of vapour or mist. Keep away from heat/sparks/open flame/hot
surfaces. -No smoking. Take measures to prevent the build up of electrostatic
charge. Use explosion-proof equipment. Wash hands and face thoroughly after
handling.
Use a closed system if possible. Use a ventilation, local exhaust if vapour or aerosol
will be generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
Conditions for safe storage, including any
incompatibilities
Storage conditions: Keep container tightly closed. Store in a cool, dark and well-ventilated place.
Store away from incompatible materials such as oxidizing agents.
Packaging material: Comply with laws.
3-(Chloromethyl)-3-methyloxetane

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Engineering controls: Install a closed system or local exhaust. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Vapor respirator. Follow local and national regulations.
Protective gloves.
Hand protection:
Eye protection: Safety glasses. A face-shield, if the situation requires.
Skin and body protection: Protective clothing. Protective boots, if the situation requires.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Physical state (20°C): Liquid
Form: Clear
Colorless - Almost colorless
Colour:
Odour: No data available
pH: No data available
Melting point/freezing point:No data available
88°C/13kPa
Boiling point/range:
Flash point: No data available
Flammability or explosive
limits:
Lower: No data available
Upper: No data available
Relative density: 1.10
Solubility(ies):
No data available
[Water]
[Other solvents] No data available

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Section 10. STABILITY AND REACTIVITY
Chemical stability: Stable under proper conditions.
Possibility of hazardous No special reactivity has been reported.
reactions:
Conditions to avoid: Spark, Open flame, Static discharge
Incompatible materials: Oxidizing agents
Hazardous decomposition Carbon monoxide, Carbon dioxide, Hydrogen chloride
products:

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Section 11. TOXICOLOGICAL INFORMATION
orl-rat LD50:1120 mg/kg
Acute Toxicity:
orl-mus LD50:700 mg/kg
Skin corrosion/irritation: No data available
Serious eye No data available
damage/irritation:
Germ cell mutagenicity: No data available
Carcinogenicity:
IARC = No data available
No data available
NTP =
Reproductive toxicity: No data available
RTECS Number: RQ6828000

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Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: No data available
Crustacea: No data available
Algae: No data available
Persistence / degradability: No data available
Bioaccumulative No data available
potential(BCF):
Mobility in soil
3-(Chloromethyl)-3-methyloxetane

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Section 12. ECOLOGICAL INFORMATION
Log Pow: No data available
Soil adsorption (Koc): No data available
Henry's Law No data available
constant(PaM3/mol):

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Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to burn in a chemical
incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when
disposing of the substance.

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Section 14. TRANSPORT INFORMATION
Hazards Class: 3: Flammable liquid.
UN-No: 1993
Proper shipping name: Flammable liquid, n.o.s.
Packing group: III

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Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
loading and unloading were prescribed.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-(氯甲基)-3-甲基氧杂环丁烷 在 四丁基溴化铵 作用下， 以 水 为溶剂， 以99.5%的产率得到3-(azidomethyl)-3-methyloxetane
  参考文献：
  名称：

  Solvent-free process for the synthesis of energetic oxetane monomers

  摘要：

  本发明涉及一种制备单烷基和双烷基（叠氮甲基）氧杂环己烷的方法。这些化合物通过将单烷基或双烷基X-氧杂环己烷（其中X可以是tosylate、mesylate、卤素等）与金属叠氮化合物和相转移催化剂的水溶液结合而制备得到。单烷基和双烷基（叠氮甲基）氧杂环己烷可以聚合形成具有承载聚醚骨架和高能量侧链基团的同聚物和共聚物。本发明的这种同聚物和共聚物可用作高能量配方中的能量粘合剂，例如推进剂、炸药和气化剂。

  公开号：

  US05523424A1
• 作为产物：
  描述：

  1,1,1-三(羟甲基)乙烷 在 吡啶 、 氢氧化钾 、 氯 、 三苯基膦 、 碳酸二乙酯 作用下， 以 乙醇 、 氯仿 为溶剂， 反应 14.0h， 生成 3-(氯甲基)-3-甲基氧杂环丁烷
  参考文献：
  名称：

  Dale, Johannes; Fredriksen, Siw B., Acta Chemica Scandinavica, 1991, vol. 45, # 1, p. 82 - 91

  摘要：

  DOI：

文献信息

• NOVEL COMPOUNDS AS CANNABINOID RECEPTOR LIGANDS AND USES THEREOF
  申请人：Florjancic S. Alan

  公开号：US20080058335A1

  公开（公告）日：2008-03-06

  The present invention relates to compounds of formula (I), or pharmaceutical salts, prodrugs, salts of prodrugs, or combinations thereof, wherein R 1 , R 2 , R 3 , and L 1 are defined in the specfication, compositions comprising such compounds, and methods of treating conditions and disorders using such compounds and compositions. The present invention also relates to compounds of formula (II), or pharmaceutical salts, prodrugs, salts of prodrugs, or combinations thereof, wherein R 1a , R 2a and (Rx)n are as defined in the specification, compositions comprising such compounds, and methods of treating conditions and disorders using such compounds and compositions.

  本发明涉及式(I)的化合物，或药用盐、前药、前药的盐或其组合物， 其中R 1 ，R 2 ，R 3 和L 1 在规范中定义，包含这种化合物的组合物，以及使用这种化合物和组合物治疗疾病和疾病的方法。本发明还涉及式(II)的化合物，或药用盐、前药、前药的盐或其组合物， 其中R 1a ，R 2a 和(Rx)n如规范中定义，包含这种化合物的组合物，以及使用这种化合物和组合物治疗疾病和疾病的方法。
• Generation and Cross-Coupling of Organozinc Reagents in Flow
  作者：Ananda Herath、Valentina Molteni、Shifeng Pan、Jon Loren

  DOI：10.1021/acs.orglett.8b03156

  日期：2018.12.7

  formation of organozinc reagents and subsequent cross-coupling with aryl halides and activated carboxylic acids is reported. Formation of organozinc reagents is achieved by pumping organic halides, in the presence of ZnCl2 and LiCl, through an activated Mg-packed column under flow conditions. This method provides efficient in situ formation of aryl, primary, secondary, and tertiary alkyl organozinc reagents

  报道了一种通用的流动合成方法，用于原位形成有机锌试剂，然后与芳基卤化物和活化的羧酸进行交叉偶联。有机锌试剂的形成是通过在流动条件下将有机卤化物在ZnCl 2和LiCl的存在下泵送通过活化的Mg填充柱来实现的。该方法可有效地原位形成芳基，伯，仲和叔烷基有机锌试剂，随后将其在下游进行Negishi或脱羧Negishi交叉偶联反应的伸缩。所描述的方法提供了使用有机锌试剂获得各种C–C键的方法，这些试剂否则在商业上是不可用的，或者在传统的间歇反应条件下难以制备。
• [EN] BENZOPIPERAZINE COMPOSITIONS AS BET BROMODOMAIN INHIBITORS<br/>[FR] COMPOSITIONS DE BENZOPIPÉRAZINE EN TANT QU'INHIBITEURS DE BROMODOMAINES BET
  申请人：BAIR KENNETH W

  公开号：WO2015074081A1

  公开（公告）日：2015-05-21

  The present invention relates to inhibitors of bromo and extra terminal (BET) bromodomains that are useful for the treatment of cancer, inflammatory diseases, diabetes, and obesity, having Formula (I): wherein X, Y, Z, R1, R2, R4 and R7 are defined herein.

  本发明涉及用于治疗癌症、炎症性疾病、糖尿病和肥胖的溴和末端（BET）溴结构域抑制剂，具有公式（I）：其中X、Y、Z、R1、R2、R4和R7的定义如下。
• 一种噻吩羧酸类化合物或其衍生物、其药物组 合物、制备方法和用途
  申请人：中国科学院上海药物研究所

  公开号：CN107176944B

  公开（公告）日：2020-05-01

  本发明涉及药物化学领域，具体涉及一种噻吩羧酸类化合物或其衍生物、其异构体、外消旋体、对映异构体、非对映异构体、其前药或药学上可接受的盐，所述噻吩羧酸类化合物或其衍生物的制备方法，包含所述噻吩羧酸类化合物或其衍生物的组合物和所述噻吩羧酸类化合物或其衍生物的用途。本发明还涉及所述化合物、其异构体、外消旋体、对映异构体、非对映异构体、其前药、药学上可接受的盐及含有所述噻吩羧酸类化合物或其衍生物、其异构体、外消旋体、对映异构体、非对映异构体、其前药、药学上可接受的盐的组合物作为GPR40激动剂在制备治疗代谢性病症例如糖尿病等疾病的药物中的用途。
• [EN] COMPOUNDS USEFUL AS KINASE INHIBITORS<br/>[FR] COMPOSÉS UTILISÉS COMME INHIBITEURS DE KINASE
  申请人：REDX PHARMA PLC

  公开号：WO2017103611A1

  公开（公告）日：2017-06-22

  This invention relates to novel compounds. The compounds of the invention are tyrosine kinase inhibitors. Specifically, the compounds of the invention are useful as inhibitors of Bruton's tyrosine kinase (BTK).The invention also contemplates the use of the compounds for treating conditions treatable by the inhibition of Bruton's tyrosine kinase, for example cancer, lymphoma, leukemia and immunological diseases.

  这项发明涉及新颖的化合物。该发明的化合物是酪氨酸激酶抑制剂。具体来说，该发明的化合物可用作布鲁顿氏酪氨酸激酶（BTK）的抑制剂。该发明还考虑了利用这些化合物治疗通过抑制布鲁顿氏酪氨酸激酶可治疗的疾病，例如癌症、淋巴瘤、白血病和免疫性疾病。