4-氯-2-氟苯乙腈 | 75279-53-7

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯腈系列
• 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: 4-氯-2-氟苯乙腈
• 中文别名: 2-氟-4-氯苯乙腈
• 英文名称: 2-(4-chloro-2-fluoro-phenyl)acetonitrile
• 英文别名: (4-chloro-2-fluoro-phenyl)-acetonitrile；2-(4-chloro-2-fluorophenyl)acetonitrile；(4-chloro-2-fluorophenyl)acetonitrile；4-chloro-2-fluoro-phenylacetonitrile；4-chloro-2-fluorophenylacetonitrile
• CAS: 75279-53-7
• 化学式: C₈H₅ClFN
• 分子量: 169.586
• InChiKey: RTQOANCZEAIDEZ-UHFFFAOYSA-N

物化性质

• 熔点：
  37-41℃
• 沸点：
  133 °C
• 密度：
  1.286±0.06 g/cm3(Predicted)
• LogP：
  2.34 at 25℃ and pH7

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险等级：
  6.1
• 危险品标志：
  Xn
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22,R36/37/38
• 海关编码：
  2926909090
• 危险品运输编号：
  UN 3276
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P261,P280,P305+P351+P338,P310
• 危险性描述：
  H302,H311,H315,H319,H332
• 储存条件：
  室温

SDS

Name:	2-(4-Chloro-2-fluorophenyl)acetonitrile tech Material Safety Data Sheet
Synonym:
CAS:	75279-53-7

Section 1 - Chemical Product MSDS Name:2-(4-Chloro-2-fluorophenyl)acetonitrile tech Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
75279-53-7	2-(4-Chloro-2-fluorophenyl)acetonitril		unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
Chronic:
Not available.

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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:
Get medical aid. Wash mouth out with 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:
Treat symptomatically and supportively.

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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.
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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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# 75279-53-7: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H5ClFN
Molecular Weight: 170

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 75279-53-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(4-Chloro-2-fluorophenyl)acetonitrile - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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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
Shipping Name: NITRILES, LIQUID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

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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.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 75279-53-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 75279-53-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 75279-53-7 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：

  4-氯-2-氟苯乙腈 在 水 、 sodium methylate 、 silver(I) acetate 、 (R)-(+)-(6,6′-二甲氧联苯-2,2′-二基)双(二苯基膦) 、 lithium hydroxide 作用下， 以 2-甲基四氢呋喃 、 甲醇 、 乙醇 、 水 、 异丙醇 为溶剂， 反应 46.5h， 生成 Idasanutlin（4-（（2R,3S,4R,5S）-3-（3-氯-2-氟苯基）-4-（4-氯-2-氟苯基）-4-氰基-5-新戊基吡咯烷-2-甲酰胺）-3-甲氧基苯甲酸;）
  参考文献：
  名称：

  MDM2拮抗剂RG7388的实用合成。第2部分：开发用于Idasanutlin的Cu（I）催化的[3 + 2]不对称环加成工艺

  摘要：

  开发了简明的催化不对称合成依沙替林（1），其中通过Ag / MeOBIPHEP促进的[3 + 2]环加成反应构建了包含四个连续立体中心的关键吡咯烷核。通过将催化剂体系更改为Cu（I）/ BINAP，[3 + 2]环加成反应的进一步发展导致非对映选择性和对映选择性的提高。在生产同等质量的API时，铜（I）催化的工艺不仅提高了总产量，而且在循环时间，废物流和可加工性方面也表现出了优势。优化的铜（I）催化工艺已用于制备超过1500 kg的依地那林（1）。

  DOI：

  10.1021/acs.oprd.6b00319
• 作为产物：
  描述：

  2-氟-4-氯-苄氯 以 乙醇 、 水 为溶剂， 生成 4-氯-2-氟苯乙腈
  参考文献：
  名称：

  Pyrimidin-4-one derivatives, their intermediates for their production

  摘要：

  提供了式[1]的新型嘧啶-4-酮衍生物，其可作为除草剂的活性成分。其中，R.sup.1为氢或烷基；R.sup.2为烷基，可选用卤素取代；R.sup.3为烷基，可选用卤素、烯基或炔基取代；Q为取代苯基。同时提供了其中间体的生产方法和生产这些中间体的过程。

  公开号：

  US06100257A1

文献信息

• NOVEL N-SUBSTITUTED-PYRROLIDINES AS INHIBITORS OF MDM2-P-53 INTERACTIONS
  申请人：Bartkovitz David Joseph

  公开号：US20110086854A1

  公开（公告）日：2011-04-14

  There are provided compounds of the formula wherein X, Y, R 1 , R 2 , R 3 , R 3 , R 4 , and R 5 are as described herein and enantiomers and pharmaceutically acceptable salts and esters thereof which are useful as anticancer agents.

  提供的化合物具有如下公式：其中X、Y、R1、R2、R3、R3、R4和R5如本文所述，以及作为抗癌剂有用的对映异构体和药用可接受的盐和酯。
• Substituted Pyrrolidine-2-Carboxamides
  申请人：Ding Qingjie

  公开号：US20100075948A1

  公开（公告）日：2010-03-25

  There are provided compounds of the formula wherein X, Y, R 1 , R 2 , R 3 , R 3 , R 4 , R 5 , R 6 and R 7 are as described herein and enantiomers and pharmaceutically acceptable salts and esters thereof. The compounds are useful as anticancer agents.

  提供了以下式的化合物 其中X、Y、R1、R2、R3、R3、R4、R5、R6和R7如本文所述，以及其对映体和药用可接受的盐和酯。这些化合物可用作抗癌药物。
• SUBSTITUTED HEXAHYDROPYRROLO[1,2-C]IMIDAZOLONES
  申请人：Chu Xin-Jie

  公开号：US20120065210A1

  公开（公告）日：2012-03-15

  There are provided compounds of formula I or a pharmaceutically acceptable salt thereof, wherein X, Y, R 1 , R 1′ , R 2 , R 2′ , R 3 , R 4 , R 5 are as defined herein. The compounds exhibit activity as anticancer agents.

  提供的化合物具有以下式I的结构 或其药学上可接受的盐， 其中X，Y，R 1 ，R 1′ ，R 2 ，R 2′ ，R 3 ，R 4 ，R 5 如本文所定义。这些化合物表现出抗癌剂的活性。
• An efficient method for the preparation of mono α-aryl derivatives of diethyl malonate and ethyl cyanoacetate using ethyl-1-imidazole carbamate (EImC)
  作者：Manoranjan Behera、R. Venkat Ragavan、M. Sambaiah、Balaiah Erugu、J. Rama Krishna Reddy、K. Mukkanti、Satyanarayana Yennam

  DOI：10.1016/j.tetlet.2011.12.067

  日期：2012.2

  An efficient method for the synthesis of mono α-aryl derivatives of diethyl malonate and ethyl cyanoacetate using ethyl-1-imidazole carbamate (EImC) has been described. Using this method many sterically hindered and highly substituted mono α-aryl derivatives of diethyl malonate and ethyl cyanoacetate were synthesized in high yield.

  已经描述了使用-1-咪唑氨基甲酸乙酯（EImC）合成丙二酸二乙酯和氰基乙酸乙酯的单α-芳基衍生物的有效方法。用这种方法可以高产率地合成许多位阻和高度取代的丙二酸二乙酯和氰基乙酸乙酯的单α-芳基衍生物。
• Transition metal-free direct dehydrogenative arylation of activated C(sp³)–H bonds: synthetic ambit and DFT reactivity predictions
  作者：Kaitlyn Lovato、Lirong Guo、Qing-Long Xu、Fengting Liu、Muhammed Yousufuddin、Daniel H. Ess、László Kürti、Hongyin Gao

  DOI：10.1039/c8sc02758g

  日期：——

  DFT calculations provided a predictive model, which states that substrates containing a C(sp3)–H bond with a sufficiently low pKa value should readily undergo arylation. The DFT prediction was confirmed through experimental testing of nearly a dozen substrates containing activated C(sp3)–H bonds. This arylation method was also used in a one-pot protocol to synthesize over twenty compounds containing

  已开发出一种无过渡金属的脱氢方法，用于直接活化多种活化的C（sp 3）-H键。这种操作简单且对环境友好的好氧芳构化反应使用叔-BuOK为基础，硝基芳烃为亲电子试剂，可制备多达克数量的结构多样的α-芳基化酯，酰胺，腈，砜和三芳基甲烷（超过60个实例）。DFT计算提供了一个预测模型，该模型指出，含有C（sp 3）-H键且p K a值足够低的底物应易于芳构化。通过对包含活化C（sp 3）– H键。这种芳基化方法还用于一锅法操作，以合成超过20种包含全碳四元中心的化合物。