3-苄氧基环丁烷-1,1-二羧酸 | 84182-46-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-苄氧基环丁烷-1,1-二羧酸
• 中文别名: 3-苯基甲氧基-1,1-环丁烷二羧酸
• 英文名称: 3-(benzyloxy)cyclobutane-1,1-dicarboxylic acid
• 英文别名: 3-benzyloxy-cyclobutane-1,1-dicarboxylic acid；3-Benzyloxy-cyclobutan-1,1-dicarbonsaeure；3-(Phenylmethoxy)-1,1-cyclobutanecarboxylic acid；3-Benzyloxy-cyclobutan-dicarbonsaeure-(1.1)；3-phenylmethoxycyclobutane-1,1-dicarboxylic acid
• CAS: 84182-46-7
• 化学式: C₁₃H₁₄O₅
• 分子量: 250.251
• InChiKey: LYRCCQROQBVCRV-UHFFFAOYSA-N

物化性质

• 熔点：
  ca 164℃
• 沸点：
  465.7±45.0 °C(Predicted)
• 密度：
  1.36±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  83.8
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2918990090

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 3-Benzyloxycyclobutane-1,1-Dicarboxylic Acid
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.
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
Acute toxicity, Oral (Category 4), H302
Eye irritation (Category 2), H319
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
Xn Harmful R22
R36
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 Warning
Hazard statement(s)
H302 Harmful if swallowed.
H319 Causes serious eye irritation.
Precautionary statement(s)
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
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.

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SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 250,25 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
3-Benzyloxycyclobutane-1,1-Dicarboxylic Acid
Acute Tox. 4; Eye Irrit. 2; <= 100 %
H302, H319
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
3-Benzyloxycyclobutane-1,1-Dicarboxylic Acid
Xn, R22R36 <= 100 %
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
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
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Nature of decomposition products not known.
Advice for firefighters
Wear self-contained breathing apparatus for firefighting if necessary.
Further information
No data available

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
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 formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.
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.
Storage class (TRGS 510): Non Combustible Solids
Specific end use(s)
Apart 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
Safety glasses with side-shields conforming to EN166 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, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Do not let product enter drains.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
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 No data available
boiling range
g) Flash point No data available
h) Evaporation 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 No data available
n) Water solubility No data available
o) Partition coefficient: n- No data available
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
No data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
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
Skin corrosion/irritation
No data available
Serious eye damage/eye irritation
No data available
Respiratory or skin sensitisation
No data available
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
No data available
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
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.
Other adverse effects
No data available

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SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

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SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
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
H302 Harmful if swallowed.
H319 Causes serious eye irritation.
Full text of R-phrases referred to under sections 2 and 3
Xn Harmful
R22 Harmful if swallowed.
R36 Irritating to eyes.
Further information
Copyright 2014 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-苄氧基环丁烷-1,1-二羧酸 在 吡啶 、 硫酸 作用下， 以 二氯甲烷 为溶剂， 反应 22.0h， 生成 3-(苄氧基)环丁烷羧酸甲酯
  参考文献：
  名称：

  [EN] BENZOFURAN DERIVATIVES FOR THE TREATMENT OF HEPATITIS C
  [FR] DÉRIVÉS DE BENZOFURANE POUR LE TRAITEMENT DE L'HÉPATITE C

  摘要：

  本公开提供了公式(I)的化合物，包括它们的盐，以及使用这些化合物的组合物和方法。这些化合物对丙型肝炎病毒(HCV)具有活性，可能对治疗HCV感染者有益。

  公开号：

  WO2017165233A1
• 作为产物：
  描述：

  1-((1-溴-3-氯丙烷-2-基氧基)甲基)苯 在 氢氧化钾 作用下， 以 乙醇 、 水 为溶剂， 反应 5.0h， 生成 3-苄氧基环丁烷-1,1-二羧酸
  参考文献：
  名称：

  3-腺苷和3-胸苷环丁烷-1,1-二甲醇及其同八聚磷酸二酯的合成

  摘要：

  从3-（苄氧基）环丁烷-1,1-二甲醇开始，通过直接引入杂环来合成3-胸苷基和3-腺苷基环丁烷-1,1-二甲醇（方案1）。通过磷酸三酯法将单-O-取代的甲氧基三苯甲基衍生物分别在氨基甲基-聚苯乙烯载体上转化为八聚磷酸二酯。制备这些寡糖核苷的低聚物是为了研究它们对核糖核酸和脱氧核糖核酸的退火行为以及其同源杂交的潜力。

  DOI：

  10.1002/hlca.19920750216

文献信息

• [EN] BENZOFURAN DERIVATIVES FOR THE TREATMENT OF HEPATITIS C<br/>[FR] DÉRIVÉS DE BENZOFURANE POUR LE TRAITEMENT DE L'HÉPATITE C
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2017165233A1

  公开（公告）日：2017-09-28

  The disclosure provides compounds of formula (I), including their salts, as well as compositions and methods of using the compounds. The compounds have activity against hepatitis C virus (HCV) and may be useful in treating those infected with HCV.

  本公开提供了公式(I)的化合物，包括它们的盐，以及使用这些化合物的组合物和方法。这些化合物对丙型肝炎病毒(HCV)具有活性，可能对治疗HCV感染者有益。
• AZETIDINE AND CYCLOBUTANE DERIVATIVES AS JAK INHIBITORS
  申请人：Rodgers James D.

  公开号：US20090233903A1

  公开（公告）日：2009-09-17

  The present invention relates to azetidine and cyclobutane derivatives, as well as their compositions, methods of use, and processes for preparation, which are JAK inhibitors useful in the treatment of JAK-associated diseases including, for example, inflammatory and autoimmune disorders, as well as cancer.

  本发明涉及吲哚啉和环丁烷衍生物，以及它们的组合物、使用方法和制备方法，这些JAK抑制剂在治疗JAK相关疾病中很有用，包括炎症性和自身免疫性疾病，以及癌症。
• [EN] HETEROARYLOXYCARBOCYCLYL COMPOUNDS AS PDE10 INHIBITORS<br/>[FR] COMPOSÉS D'HÉTÉROARYLOXYCARBOCYCLYLE CONVENANT COMME INHIBITEURS DE LA PDE10
  申请人：AMGEN INC

  公开号：WO2011143366A1

  公开（公告）日：2011-11-17

  Heteroaryloxycarbocyclyl compounds of formula (I), and compositions containing them, and processes for preparing such compounds. Provided herein also are methods of treating disorders or diseases treatable by inhibition of PDE10, such as obesity, non-insulin dependent diabetes, schizophrenia, Huntington's Disease, bipolar disorder, obsessive -compulsive disorder, and the like. Formula (I)

  式(I)的杂芳基氧基环底碳基化合物，以及含有它们的组合物，以及制备这类化合物的方法。本文还提供了通过抑制PDE10治疗可治疗的疾病或疾病的方法，如肥胖症、非胰岛素依赖型糖尿病、精神分裂症、亨廷顿病、躁郁症、强迫症等。公式(I)
• Novel Intermediates and Their Use
  申请人：Liu Peng

  公开号：US20080275251A1

  公开（公告）日：2008-11-06

  The invention is directed to novel acyloxy imidazole intermediates useful for making certain C-14 oxycarbonyl carbamate pleuromutilin derivatives. The invention is further directed to a process for making such acyloxy imidazole intermediates and to a process for making C-14 oxycarbonyl carbamate pleuromutilin derivatives using such acyloxy imidazole intermediates.

  本发明涉及新型酰氧基咪唑中间体，可用于制备特定的C-14氧羰基氨基甲酸酯类木鳖菌素衍生物。本发明还涉及制备这种酰氧基咪唑中间体的过程，以及使用这种酰氧基咪唑中间体制备C-14氧羰基氨基甲酸酯类木鳖菌素衍生物的过程。
• HETEROARYLOXYCARBOCYCLYL COMPOUNDS AS PDE10 INHIBITORS
  申请人：Allen Jennifer R.

  公开号：US20110306591A1

  公开（公告）日：2011-12-15

  Heteroaryloxycarbocyclyl compounds, and compositions containing them, and processes for preparing such compounds. Provided herein also are methods of treating disorders or diseases treatable by inhibition of PDE10, such as obesity, non-insulin dependent diabetes, schizophrenia, Huntington's Disease, bipolar disorder, obsessive-compulsive disorder, and the like.

  提供了异芳氧基环烷基化合物、含有它们的组合物和制备这些化合物的方法。此外，还提供了治疗可通过抑制PDE10治疗的疾病或疾病的方法，例如肥胖症、非胰岛素依赖性糖尿病、精神分裂症、亨廷顿病、双相情感障碍、强迫症等。

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