3-氯-4-氟苯乙腈 | 658-98-0

• 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: 3-氯-4-氟苯乙腈
• 英文名称: 2-(3-chloro-4-fluorophenyl)acetonitrile
• 英文别名: (3-chloro-4-fluoro-phenyl)-acetonitrile；3-Chloro-4-Fluorophenylacetonitrile
• CAS: 658-98-0
• 化学式: C₈H₅ClFN
• 分子量: 169.586
• InChiKey: GAUHFGRZXPVMQD-UHFFFAOYSA-N

物化性质

• 沸点：
  130-134 °C(Press: 7 Torr)
• 密度：
  1.286±0.06 g/cm3(Predicted)

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：
  TOXIC
• 海关编码：
  2926909090
• 危险性防范说明：
  P262,P280
• 危险性描述：
  H302,H312,H332
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Chloro-4-fluorophenylacetonitrile
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: 3-Chloro-4-fluorophenylacetonitrile
CAS number: 658-98-0

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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.
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: C8H5ClFN
Molecular weight: 169.6

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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 chloride, 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
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：

  3-氯-4-氟苯乙腈 在 硼烷四氢呋喃络合物 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 以55.8%的产率得到2-(3-chloro-4-fluoro-phenyl)-ethylamine
  参考文献：
  名称：

  发现3-吡啶基异吲哚啉-1-酮衍生物为有效，选择性和口服活性的醛固酮合酶（CYP11B2）抑制剂。

  摘要：

  近年来，醛固酮合酶（CYP11B2）抑制剂已被研究作为盐皮质激素受体（MR）拮抗剂的替代治疗选择，以降低醛固酮水平升高，这与对包括心脏，血管，肾脏和中枢在内的各种器官系统产生有害影响神经系统（CNS）。来自聚焦筛选的苯甲酰胺吡啶命中成功开发为一系列有效的和选择性的3-吡啶基异吲哚啉-1-酮CYP11B2抑制剂。我们系统的结构-活性关系研究使我们能够识别独特的结构特征，这些特征可导致对紧密同源的皮质醇合酶（CYP11B1）的高选择性。我们评估了先进的引导分子，由化合物例示52，在体内食蟹猴急性促肾上腺皮质激素（ACTH）攻击模型，并显示出对CYP11B1优越的100倍的体内选择性。

  DOI：

  10.1021/acs.jmedchem.0c00233
• 作为产物：
  描述：

  2-氯氟苯 在 硫酸 、 乙酸酐 、 溶剂黄146 作用下， 以 甲醇 为溶剂， 生成 3-氯-4-氟苯乙腈
  参考文献：
  名称：

  2,4-Diamino-5-[4'-fluoro-3'-halogenophenyl]pyrimidines

  摘要：

  DOI：

  10.1021/jo01351a050

文献信息

• [EN] QUATERNARY PIPERIDINE DERIVATIVES AND USES THEREOF<br/>[FR] DÉRIVÉS QUATERNAIRES DE PIPÉRIDINE ET LEURS UTILISATIONS
  申请人：ASTRAZENECA AB

  公开号：WO2010071575A1

  公开（公告）日：2010-06-24

  This invention generally relates to quaternary piperidine compounds, particularly substituted 3-phenylpiperidine compounds and salts thereof. This invention also relates to pharmaceutical compositions comprising such a compound, uses of such a compound (including, for example, treatment methods and medicament preparations), and processes for making such a compound.

  这项发明通常涉及四元哌啶化合物，特别是取代的3-苯基哌啶化合物及其盐。这项发明还涉及包括这种化合物的药物组合物、这种化合物的用途（包括治疗方法和药物制剂等），以及制备这种化合物的方法。
• PYRIMIDINYL PYRAZOLES AS INSECTICIDES AND PARASITICIDE ACTIVE AGENTS
  申请人：Frackenpohl Jens

  公开号：US20100144672A1

  公开（公告）日：2010-06-10

  The present invention relates to pyrimidinylpyrazoles and their use as insecticides, and also to processes for their preparation and to compositions comprising such arylpyrazoles.

  本发明涉及嘧啶基吡唑并将其用作杀虫剂，还涉及其制备过程以及包含这类芳基吡唑的组合物。
• Indole, indazole and indoline derivatives as CETP inhibitors
  申请人：Conte-Mayweg Aurelia

  公开号：US20060030613A1

  公开（公告）日：2006-02-09

  The present invention relates to compounds of formula (I): wherein —X—Y—, R 1 to R 11 and n are as defined in the description and claims, and pharmaceutically acceptable salts thereof. The compounds are useful for the treatment and/or prevention of diseases which are mediated by CETP inhibitors.

  本发明涉及以下式(I)的化合物： 其中-X-Y-, R1至R11和n如描述和权利要求中所定义，并且其药学上可接受的盐。这些化合物对于治疗和/或预防通过CETP抑制剂介导的疾病是有用的。
• [EN] NEW BICYCLIC DIHYDROISOQUINOLINE-1-ONE DERIVATIVES<br/>[FR] NOUVEAUX DÉRIVÉS BICYCLIQUES DE LA DIHYDROISOQUINOLINE-1-ONE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2013079452A1

  公开（公告）日：2013-06-06

  The invention provides novel compounds having the general formula (I) wherein R1, R2, R3, R4¸ R5, R6, A1, A2, A3, A4, A5 and n are as described herein,compositions including the compounds and methods of using the compounds as aldosterone synthase (CYP11B2 or CYP11B1) inhibitors for the treatment or prophylaxis of chronic kidney disease, congestive heart failure, hypertension, primary aldosteronism and Cushing syndrom.

  该发明提供了具有一般式(I)的新化合物，其中R1、R2、R3、R4、R5、R6、A1、A2、A3、A4、A5和n如本文所述，包括这些化合物的组合物以及将这些化合物用作醛固酮合成酶（CYP11B2或CYP11B1）抑制剂治疗或预防慢性肾病、充血性心力衰竭、高血压、原发性醛固酮增多症和库欣综合征的方法。
• NOVEL TRPV3 MODULATORS
  申请人：ABBVIE INC.

  公开号：US20140080803A1

  公开（公告）日：2014-03-20

  Disclosed herein are modulators of TRPV3 of Formula (I) wherein p is 1, 2, 3, or 4, and G 1 , X 1 , X 2 , X 3 , X 4 , X 5 , G 2 , Z 1 , R a , R b , and u are as defined in the specification. Compositions comprising such compounds and methods for treating conditions and disorders using such compounds and compositions are also presented.

  本文披露了TRPV3的调节剂，其化学式为(I)，其中p为1、2、3或4，G1、X1、X2、X3、X4、X5、G2、Z1、Ra、Rb和u的定义如规范中所述。还提供了包含这些化合物的组合物以及使用这些化合物和组合物治疗疾病和疾病的方法。