3-氯-2-甲基丙正离子基腈 | 7659-45-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 3-氯-2-甲基丙正离子基腈
• 中文别名: 3-氯-2-甲基丙腈
• 英文名称: 3-chloro-2-methylpropanenitrile
• 英文别名: 3-chloro-2-methylpropionitrile；β-Chlor-isobutyronitril
• CAS: 7659-45-2
• 化学式: C₄H₆ClN
• 分子量: 103.551
• InChiKey: XXZVBSPSFVERCB-UHFFFAOYSA-N

物化性质

• 沸点：
  60 °C15 mm Hg(lit.)
• 密度：
  1.078 g/mL at 25 °C(lit.)
• 闪点：
  142 °F

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  6
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S16,S26,S27,S36/37/39
• 危险类别码：
  R20/21/22
• 危险品运输编号：
  UN 3276 6.1/PG 3

SDS

Name:	3-Chloro-2-methylpropionitrile 96% Material Safety Data Sheet
Synonym:
CAS:	7659-45-2

Section 1 - Chemical Product MSDS Name:3-Chloro-2-methylpropionitrile 96% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
7659-45-2	3-chloro-2-methylpropionitrile	96	231-624-3

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation. Lachrymator (substance which increases the flow of tears).
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
Chronic:
Effects may be delayed.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Use water spray to keep fire-exposed containers cool. Combustible liquid. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Containers may explode when heated.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Cover with sand, dry lime or soda ash and place in a closed container for disposal. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use only in a well-ventilated area.
Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame. Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 7659-45-2: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: 40 mbar @20 deg C
Viscosity: Not available.
Boiling Point: 60 deg C @15mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 61 deg C ( 141.80 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.070
Molecular Formula: C4H6ClN
Molecular Weight: 103.55

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not currently available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 7659-45-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-chloro-2-methylpropionitrile - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION
Other No information available.

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 23 Do not inhale gas/fumes/vapour/spray.
WGK (Water Danger/Protection)
CAS# 7659-45-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 7659-45-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 7659-45-2 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-氯-2-甲基丙正离子基腈 在 sodium hydroxide 作用下， 生成 甲基丙烯腈
  参考文献：
  名称：

  US2385549

  摘要：

  公开号：
• 作为产物：
  描述：

  甲基丙烯腈 在 乙酰氯 、 异丙醇 作用下， 生成 3-氯-2-甲基丙正离子基腈
  参考文献：
  名称：

  HYDROCHLORINATION OF ELECTRON-DEFICIENT ALKENES

  摘要：

  本发明涉及一种用于对电子不足的烯烃进行氯化的方法，特别是具有羧基、CONH2和CN等官能团的烯烃。讨论的具体烯烃包括丙烯酸、巴豆酸、甲基丙烯酸、丙烯腈、丙烯酰胺和甲基丙烯腈。将烯烃与一种一级或二级醇（例如异丙醇）和一种酸氯化物（例如乙酰氯）结合在适合氯化烯烃的条件下。本发明形成的产品包括3-氯代羰基化合物，如3-氯丙酸（3-CPA）、3-氯丙酰胺（3-CPAD）和3-氯丙腈等其他产品。

  公开号：

  US20120190879A1

文献信息

• Studies on Nitrile Salts. I. Dimerization of Nitriles Having α-Hydrogen in the Presence of Hydrogen Chloride
  作者：Shozo Yanagida、Tetsuo Fujita、Masataka Ohoka、Ichiro Katagiri、Saburo Komori

  DOI：10.1246/bcsj.46.292

  日期：1973.1

  chloroacetonitrile was confirmed to be N-(α,α,β-trichloroethyl)chloroacetamidine hydrochloride. The scope and limitations of the dimerization reaction of nitriles having α-hydrogen with HCl were studied. Most nitriles having α-hydrogen react with HCl to give N-(α-chloroalkenyl)alkylamidine hydrochlorides (3). Their hydrolysis to diacylamines (4) was also investigated.

  重新研究了先前报道的几种稳定腈-HCl 盐的组成和结构。它们中的大多数已被发现具有 2RC≡N·2HCl 的组成，并已通过质量和 NMR 光谱分析确定为 N-(α-氯烯基) 烷基脒盐酸盐 (3)。然而，来自氯乙腈的 2:3 加合物被证实为 N-(α,α,β-三氯乙基) 氯乙脒盐酸盐。研究了含α-氢的腈与HCl的二聚反应的范围和局限性。大多数含有 α-氢的腈与 HCl 反应生成 N-(α-氯烯基) 烷基脒盐酸盐 (3)。还研究了它们水解成二酰胺 (4)。
• [EN] 4, 6-DISUBSTITUTED 2-AMINO-PYRIMIDINES AS HISTAMINE H4 RECEPTOR MODULATORS<br/>[FR] 2-AMINO-PYRIMIDINES 4,6-DISUBSTITUÉES, CONVENANT COMME MODULATEURS DU RÉCEPTEUR H4 DE L'HISTAMINE
  申请人：INCYTE CORP

  公开号：WO2010075270A1

  公开（公告）日：2010-07-01

  The present invention relates to substituted heterocyclic compounds of Formula (I) or pharmaceutically acceptable salts or N-oxides or quaternary ammonium salts thereof wherein constituent members are provided hereinwith, as well as their compositions and methods of use, which are histamine H4 receptor inhibitors/antagonists useful in the treatment of histamine H4 receptor-associated conditions or diseases or disorders including, for example, inflammatory diseases or disorders, pruritus, and pain.

  本发明涉及式（I）的取代杂环化合物或其药用可接受的盐或N-氧化物或季铵盐，其中所述成员在此提供，并且它们的组合物和使用方法，这些化合物是组织胺H4受体抑制剂/拮抗剂，用于治疗组织胺H4受体相关疾病或疾病或疾病，例如，炎症性疾病或疾病，瘙痒和疼痛。
• Substituted Heterocyclic Compounds
  申请人：Zhang Colin

  公开号：US20100173901A1

  公开（公告）日：2010-07-08

  The present invention relates to substituted heterocyclic compounds of Formula I: or pharmaceutically acceptable salts or N-oxides or quaternary ammonium salts thereof wherein constituent members are provided hereinwith, as well as their compositions and methods of use, which are histamine H4 receptor inhibitors/antagonists useful in the treatment of histamine H4 receptor-associated conditions or diseases or disorders including, for example, inflammatory diseases or disorders, pruritus, and pain.

  本发明涉及式I的取代杂环化合物，或其药学上可接受的盐或N-氧化物或季铵盐，其中成分成员在此提供，以及它们的组合物和使用方法，这些方法是组胺H4受体抑制剂/拮抗剂，可用于治疗组胺H4受体相关的疾病或疾病或障碍，包括例如炎症性疾病或障碍，瘙痒和疼痛。
• Substituted heterocyclic compounds
  申请人：Zhang Colin

  公开号：US08436008B2

  公开（公告）日：2013-05-07

  The present invention relates to substituted heterocyclic compounds of Formula I: or pharmaceutically acceptable salts or N-oxides or quaternary ammonium salts thereof wherein constituent members are provided hereinwith, as well as their compositions and methods of use, which are histamine H4 receptor inhibitors/antagonists useful in the treatment of histamine H4 receptor-associated conditions or diseases or disorders including, for example, inflammatory diseases or disorders, pruritus, and pain.

  本发明涉及公式I的取代杂环化合物，或其药学上可接受的盐、N-氧化物或季铵盐，其中组分成员在此提供，以及它们的组合物和使用方法，这些方法是组织胺H4受体抑制剂/拮抗剂，有用于治疗与组织胺H4受体相关的疾病或疾病或疾病，包括例如，炎症性疾病或疾病，瘙痒和疼痛。
• ACYCLIC CYANOETHYLPYRAZOLES AS JANUS KINASE INHIBITORS
  申请人：Brubaker Jason

  公开号：US20140228358A1

  公开（公告）日：2014-08-14

  The instant invention provides compounds of formula I which are JAK inhibitors, and as such are useful for the treatment of JAK-mediated diseases such as rheumatoid arthritis, asthma, COPD and cancer.

  本发明提供了I型化合物，它们是JAK抑制剂，因此可用于治疗JAK介导的疾病，如类风湿性关节炎、哮喘、慢性阻塞性肺疾病和癌症。

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