5-氟-2-硝基苯腈 | 50594-78-0

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 烃类硝化物
• 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: 5-氟-2-硝基苯腈
• 中文别名: 2-硝基-5-氟苯腈；5-氟-2-硝基苯甲腈
• 英文名称: 5-fluoro-2-nitrobenzonitrile
• 英文别名: 5-Fluoro-2-nitrobenzenecarbonitrile
• CAS: 50594-78-0
• 化学式: C₇H₃FN₂O₂
• mdl: MFCD01632196
• 分子量: 166.111
• InChiKey: VCEQYKYTIDJWTD-UHFFFAOYSA-N

物化性质

• 熔点：
  84-88°C
• 沸点：
  302.9±27.0 °C(Predicted)
• 密度：
  1.41±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  69.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  6.1
• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22
• 危险品运输编号：
  UN 3439
• 危险性防范说明：
  P261,P301+P312,P302+P352,P304+P340,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  请保持冷饮避免过热。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
5-Fluoro-2-nitrobenzonitrile
Product Name:
Synonyms: 2-Cyano-4-fluoro-1-nitrobenzene

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H311: Toxic in contact with skin
H302: Harmful if swallowed
H332: Harmful if inhaled
H315: Causes skin irritation
Causes serious eye irritation
H319:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P309: IF exposed or you feel unwell:
P310: Immediately call a POISON CENTER or doctor/physician

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Section 3. Composition/information on ingredients.
5-Fluoro-2-nitrobenzonitrile
Ingredient name:
CAS number: 50594-78-0

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.
Storage: Store in closed vessels.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H3FN2O2
Molecular weight: 166.1

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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 fluoride.

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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
UN Number: UN3439 Class: 6.1 Packing group: III
Proper shipping name: NITRILES, TOXIC, SOLID, N.O.S. (5-Fluoro-2-nitrobenzonitrile)

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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

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  5-氟-2-硝基苯甲酸	5-fluoro-2-nitrobenzoic acid	320-98-9	C7H4FNO4	185.111
  5-氟-2-硝基苯甲酰氯	5-fluoro-2-nitrobenzoyl chloride	394-02-5	C7H3ClFNO3	203.557
  2-硝基-5-氟苯甲酰胺	5-fluoro-2-nitrobenzamide	77206-97-4	C7H5FN2O3	184.127

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  2-氨基-5-氟苯腈	2-cyano-4-fluoroaniline	61272-77-3	C7H5FN2	136.129
  2-硝基-5-甲氧基苯腈	5-methoxy-2-nitrobenzonitrile	38469-84-0	C8H6N2O3	178.147
  ——	5-[(3,5-difluorobenzyl)oxy]-2-nitrobenzonitrile	1231250-53-5	C14H8F2N2O3	290.226
  ——	2-nitro-5-phenoxybenzonitrile	38710-83-7	C13H8N2O3	240.218
  ——	5-(2-Methoxyethoxy)-2-nitrobenzonitrile	1097210-88-2	C10H10N2O4	222.2
  ——	5-((3,5-difluorophenyl)thio)-2-nitrobenzonitrile	1034975-06-8	C13H6F2N2O2S	292.266
  ——	5-(3,5-difluoro-phenoxy)-2-nitro-benzonitrile	1231250-71-7	C13H6F2N2O3	276.199
  ——	5-((2-hydroxyethyl)(methyl)amino)-2-nitrobenzonitrile	——	C10H11N3O3	221.216

反应信息

• 作为反应物：
  描述：

  5-氟-2-硝基苯腈 在 20 wt% Pd(OH)2/C 亚硝酸特丁酯 、 氢气 、 sodium hydride 、 copper(ll) bromide 作用下， 以 四氢呋喃 、 甲醇 、 乙腈 为溶剂， 反应 4.5h， 生成 2-bromo-5-phenoxybenzonitrile
  参考文献：
  名称：

  [EN] CATHEPSIN C INHIBITORS
  [FR] INHIBITEURS DE CATHEPSINE C

  摘要：

  揭示了具有药理活性的式（I）的3-氨基吡咯烷，包含它们的药物组合物，以及用于治疗由cathepsin C酶介导的疾病（如慢性阻塞性肺病）的方法。

  公开号：

  WO2011025799A1
• 作为产物：
  描述：

  3-氟苯腈 在 硫酸 、 potassium nitrate 作用下， 以86.5%的产率得到5-氟-2-硝基苯腈
  参考文献：
  名称：

  Herbicidal 4-trifluoromethyl-4'nitrodiphenyl ethers

  摘要：

  公式##STR1##的化合物，其中X是氢原子、卤素原子、三卤甲基、烷基或腈基，Y是氢原子、卤素原子或三卤甲基，Z是羟基、烷氧基、烷基、卤素原子、氨基、硫烷基、腈基、羧基、烷氧羰基、羧烷基、烷氧羰烷基、酰氧基或氨基甲氧基。包含这些化合物的组合物展现出除草活性。

  公开号：

  US04046798A1

文献信息

• [EN] THERAPEUTIC METHODS<br/>[FR] PROCÉDÉS THÉRAPEUTIQUES
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2013025992A1

  公开（公告）日：2013-02-21

  The present invention features a method for the treatment of Hepatitis C in a human in need thereof comprising administering a compound of Formulas (II) or (IIB) described herein or a pharmaceutically acceptable salt thereof in combination with one or more alternative Hepatitis C therapeutic agents

  本发明涉及一种治疗丙型肝炎的方法，包括在需要的人体内给予本文描述的II式或IIB式化合物或其药用盐与一种或多种替代丙型肝炎治疗药物的组合治疗
• Herbicidal 4-perfluoroacetyl-, 4-perfluoromethylthio-,
  申请人：Rohm and Haas Company

  公开号：US04358308A1

  公开（公告）日：1982-11-09

  The 4-perfluoroacetyl-, 4-perfluoromethylthio-, 4-perfluoromethylsulfinyl-, and 4-perfluoromethylsulfonyl-4'-nitrodiphenyl ethers comprise a class of compounds that are highly effective herbicides.

  4-全氟乙酰基-、4-全氟甲基硫基-、4-全氟甲基亚磺酰基-和4-全氟甲基磺酰基-4'-硝基二苯醚组成了一类化合物，这些化合物是高效的除草剂。
• Herbicidal 4-trifluoromethyl-3'-nitrogen-substituted-4'-substituted
  申请人：Rohm and Haas Company

  公开号：US04419124A1

  公开（公告）日：1983-12-06

  The herbicidal 4-trifluoromethyl-3'-nitrogen-substituted-4'-substituted diphenyl ethers comprise a class of compounds that are highly effective herbicides.

  翻译结果为：除草活性的4-三氟甲基-3'-氮取代-4'-取代的二苯醚类化合物包含了一类高效果除草剂。
• Herbicidal 4-trifluoromethyl-4-nitrodiphenyl ethers
  申请人：Rohm and Haas Company

  公开号：US04093446A1

  公开（公告）日：1978-06-06

  Compounds of the formula ##STR1## wherein X is a hydrogen atom, a halogen atom, a trihalomethyl group, an alkyl group, or a cyano group, Y is a hydrogen atom, a halogen atom, or a trihalomethyl group, and Z is a substituted alkoxy group, And compositions containing these compounds exhibit herbicidal activity.

  公式##STR1##的化合物，其中X是氢原子、卤素原子、三卤甲基基团、烷基或腈基团，Y是氢原子、卤素原子或三卤甲基基团，Z是取代的烷氧基团，以及含有这些化合物的组合物具有除草活性。
• Quinolinone derivatives
  申请人：Chiron Coporation

  公开号：US20030028018A1

  公开（公告）日：2003-02-06

  Organic compounds having the formulas I and II are provided where the variables have the values described herein. 1 Pharmaceutical formulations include the organic compounds or pharmaceutically acceptable salts thereof and a pharmaceutically acceptable carrier and may be prepared by mixing the organic compounds or pharmaceutically acceptable salts of the organic compounds with a carrier and water. A method of treating a patient includes administering a pharmaceutical formulation according to the invention to a patient in need thereof.

  提供具有公式I和II的有机化合物，其中变量具有本文所述的值。药物制剂包括所述有机化合物或其药物可接受的盐和药物可接受的载体，可以通过将有机化合物或有机化合物的药物可接受的盐与载体和水混合来制备。治疗患者的方法包括向需要治疗的患者施用根据本发明制备的药物制剂。