2-溴-3-苯基丙腈 | 62448-27-5

• 物质功能分类: 有机原料 - 腈类化合物
• 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: 2-溴-3-苯基丙腈
• 英文名称: 2-bromo-3-phenylpropanenitrile
• 英文别名: 2-bromo-3-phenyl-propionitrile；2-Brom-3-phenyl-propionitril；α-Brom-β-phenyl-propionitril；α-bromo-β-phenylpropionitrile
• CAS: 62448-27-5
• 化学式: C₉H₈BrN
• mdl: MFCD06655784
• 分子量: 210.073
• InChiKey: ZCCNNBFUMWEZGE-UHFFFAOYSA-N

物化性质

• 沸点：
  137-138 °C(Press: 9-10 Torr)
• 密度：
  1.438 g/cm3(Temp: 17 °C)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2926909090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Bromo-3-phenylpropanenitrile
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 2-Bromo-3-phenylpropanenitrile
CAS number: 62448-27-5

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels, refrigerated.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C9H8BrN
Molecular weight: 210.1

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen bromide.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-溴-3-苯基丙腈 以 苯 为溶剂， 以89%的产率得到2-溴-3-苯基丙酸
  参考文献：
  名称：

  Process for producing an .alpha.-halogeno-.beta.-phenylpropionic acid

  摘要：

  一种制备α-卤代-β-苯丙酸的方法，其通式为：##STR1##其中X为卤素原子，包括在搅拌下在水溶性矿酸溶液中加热水解一种含卤代乙基苯衍生物，该衍生物的通式为：##STR2##其中W为氰基，酰胺基或低级烷氧基甲酰基，X如上所定义。

  公开号：

  US04594450A1
• 作为产物：
  描述：

  2-氰基-3-苯基丙酸 在 溴 、 苯 作用下， 生成 2-溴-3-苯基丙腈
  参考文献：
  名称：

  Baker; Lapworth, Journal of the Chemical Society, 1924, vol. 125, p. 2337

  摘要：

  DOI：

文献信息

• The cuprous chloride catalyzed addition of halogen compounds to olefins under photo-irradiation
  作者：Michiharu Mitani、Masao Nakayama、Kikuhiko Koyama

  DOI：10.1016/s0040-4039(00)92199-3

  日期：——

  The addition of organic halogen compounds to olefins in the presence of cuprous chloride under U.V. irradiation gave 1:1 adducts.

  在氯化亚铜的存在下，在紫外线辐射下，将有机卤素化合物加到烯烃中可得到1：1的加合物。
• Process for producing an alpha-halogeno-beta-phenylpropionic acid
  申请人：Tosoh Corporation

  公开号：EP0137494A2

  公开（公告）日：1985-04-17

  A process for producing an α-halogeno-β-phenylpropionic acid represented by the general formula: where X is a halogen atom, which comprises hydrolyzing under heating a halogen-containing ethylbenzene derivative represented by the general formula: where W is a cyano group, an amidocarbonyl group or a lower alkoxycarbonyl group, and X is as defined bove, in an aqueous mineral acid solution under vigorous stirring.

  一种生产α-卤代-β-苯基丙酸的工艺，其通式为： 其中 X 为卤素原子，该工艺包括在剧烈搅拌下，在矿物酸水溶液中加热水解通式为： 其中 W 为氰基、脒基或低级烷氧羰基，且 X 如上文所定义的含卤乙苯衍生物。
• Process for producing a halogen-containing ethylbenzene derivative
  申请人：Tosoh Corporation

  公开号：EP0138156A2

  公开（公告）日：1985-04-24

  A process for producing a halogen-containing ethylbenzene derivative represented by the general formula: where X is a halogen atom, and Y is a nitrile group, a carboxyl group, a lower alkoxycarbonyl group or an amidocarbonyl group, which comprises reacting a vinyl compound represented by the general formula: where Y is as defined above, with a benzenediazonium salt and halogen ions in a solvent mixture comprising a lower alcohol and/or an ether, and water, under an acidic condition with a mineral acid, in the presence of a monovalent copper compound as a catalyst.

  一种生产由通式表示的含卤乙苯衍生物的工艺，通式为： 其中 X 为卤原子，Y 为腈基、羧基、低级烷氧羰基或脒基，该工艺包括在由低级醇和/或醚以及水组成的溶剂混合物中，在矿物酸的酸性条件下，以一价铜化合物为催化剂，使由通式表示的乙烯基化合物（其中 Y 如上定义）与苯二氮盐和卤素离子反应。
• Alkyl nitrite-metal halide deamination reactions. 3. Arylation of olefinic compounds in the deamination of arylamines by alkyl nitrites and copper(II) halides. A convenient and effective variation of the Meerwein arylation reaction
  作者：Michael P. Doyle、Bernard Siegfried、Robert C. Elliott、Joseph F. Dellaria

  DOI：10.1021/jo00434a018

  日期：1977.7
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Sn: Org.Verb.2, 1.1.2.3.1, page 250 - 259
  作者：

  DOI：——

  日期：——