2-(4-溴-3-氯苯基)乙腈 | 1259023-29-4

• 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-(4-溴-3-氯苯基)乙腈
• 中文别名: 3-氯-4-溴苯乙腈
• 英文名称: 2-(4-bromo-3-chlorophenyl)acetonitrile
• CAS: 1259023-29-4
• 化学式: C₈H₅BrClN
• mdl: MFCD18390590
• 分子量: 230.491
• InChiKey: QPUYVYUBRXYIII-UHFFFAOYSA-N

物化性质

• 沸点：
  324.0±27.0 °C(Predicted)
• 密度：
  1.603±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 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
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(4-Bromo-3-chlorophenyl)acetonitrile
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-(4-Bromo-3-chlorophenyl)acetonitrile
CAS number: 1259023-29-4

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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: C8H5BrClN
Molecular weight: 230.5

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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 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-(4-溴-3-氯苯基)乙腈 在 硼烷四氢呋喃络合物 、 potassium acetate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 80.0h， 生成
  参考文献：
  名称：

  亲水，有力和选择性7取代的2-氨基喹啉作为改进的人类神经元一氧化氮合酶抑制剂。

  摘要：

  神经元型一氧化氮合酶（nNOS）是开发抗神经退行性药物的目标。大多数的nNOS抑制剂模仿升-精氨酸，生物利用度差。2-氨基喹啉显示出作为生物可利用的nNOS抑制剂的前景，但遭受人类nNOS抑制作用低，相对于人类eNOS的选择性低以及与其他CNS靶标的显着结合。我们的目标是通过（a）截短原始支架或（b）引入亲水基团以中断亲脂性，混杂的药效团并促进与人nNOS特异性His342的相互作用来提高人nNOS的效力和选择性，并减少脱靶结合。我们合成了截短的和极性的2-氨基喹啉衍生物，并针对重组NOS酶对其进行了测定。尽管苯胺和吡啶衍生物与His342相互作用，但苄腈赋予大鼠和人nNOS最佳的抑制作用。在氰基附近引入疏水性取代基和氨基喹啉甲基化都大大改善了同工型的选择性。最重要的是，这些修饰保留了Caco-2的通透性并减少了脱靶CNS的结合。

  DOI：

  10.1021/acs.jmedchem.7b00835
• 作为产物：
  描述：

  3-氯-4-溴甲苯 在 N-溴代丁二酰亚胺(NBS) 、 偶氮二异丁腈 、 potassium carbonate 作用下， 以 四氯化碳 、 乙腈 为溶剂， 反应 18.0h， 生成 2-(4-溴-3-氯苯基)乙腈
  参考文献：
  名称：

  [EN] AMIDE COMPOUNDS AS TRYPTOPHAN HYDROXYLASE INHIBITORS
  [FR] COMPOSÉS AMIDES UTILISÉS EN TANT QU'INHIBITEURS DE LA TRYPTOPHANE HYDROXYLASE

  摘要：

  本发明涉及酰胺化合物，这些化合物是色氨酸羟化酶（TPH）的抑制剂，特别是异构体1（TPH1），可用于治疗或预防与外周血清素相关的疾病或紊乱，例如，胃肠道、心血管、肺部、炎症、代谢、纤维化和低骨密度疾病，以及癌症。

  公开号：

  WO2016109501A1

文献信息

• CHEMICAL COMPOUNDS 785
  申请人：Birch Alan Martin

  公开号：US20100324068A1

  公开（公告）日：2010-12-23

  DGAT-1 inhibitor compounds of formula (I), pharmaceutically-acceptable salts and pro-drugs thereof are described, together with pharmaceutical compositions, processes for making them and their use in treating, for example, obesity wherein, for example, r is 0 or 1 and X 1 is linear (1-3C)alkyl; q is 0 or 1 and X 2 is fluoro, chloro or (1-3C)alkyl; Y 1 is selected from fluoro, chloro, bromo, cyano, (1-3C)alkyl and (1-2C)alkoxy; n is 0, 1 or 2 and Y 2 is fluoro, chloro or (1-3C)alkyl; p is 0, 1 or 2 and Y 3 is (1-3C)alkyl or forms a (3-5C)cycloalkyl ring; Z is carboxy or —CONHSO 2 Me or —CONRbRc wherein Rb and Rc are independently selected, for example, from hydrogen and (1-4C)alkyl or Rb and Rc are linked so as to form a morpholine ring or a (4-6C)heterocyclic ring and when Z is —CONRbRc the Rb and Rc groups may be optionally substituted by carboxy.

  DGAT-1抑制剂化合物公式(I)，药物可接受的盐和前药，以及药物组合物、制造过程和使用方法，例如用于治疗肥胖 其中，例如，r为0或1，X 1 为线性（1-3C）烷基； q为0或1，X 2 为氟、氯或（1-3C）烷基； Y 1 选自氟、氯、溴、氰、（1-3C）烷基和（1-2C）烷氧基； n为0、1或2，Y 2 为氟、氯或（1-3C）烷基； p为0、1或2，Y 3 为（1-3C）烷基或形成（3-5C）环烷基环； Z为羧基或—CONHSO 2 Me或—CONRbRc，其中Rb和Rc独立选自例如氢和（1-4C）烷基，或Rb和Rc相连以形成吗啉环或（4-6C）杂环，当Z为—CONRbRc时，Rb和Rc基团可以可选地被羧基取代。
• [EN] LYSOPHOSPHATIDIC ACID RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DES RÉCEPTEURS D'ACIDE LYSOPHOSPHATIDIQUE
  申请人：INTERMUNE INC

  公开号：WO2013025733A1

  公开（公告）日：2013-02-21

  Compounds, methods of making such compounds, pharmaceutical compositions and medicaments comprising such compounds, and methods of using such compounds to treat, prevent or diagnose diseases, disorders, or conditions associated with one or more of the lysophosphatidic acid receptors are provided.

  提供了化合物、制备这种化合物的方法、包含这种化合物的药物组合物和药物，以及使用这种化合物治疗、预防或诊断与一种或多种赖氨酸磷脂酸受体相关的疾病、紊乱或状况的方法。
• Substituted pyrazines as DGAT-1 inhibitors
  申请人：AstraZeneca AB

  公开号：US08188092B2

  公开（公告）日：2012-05-29

  DGAT-1 inhibitor compounds of formula (I), pharmaceutically-acceptable salts and pro-drugs thereof are described, together with pharmaceutical compositions, processes for making them and their use in treating, for example, obesity wherein, for example, r is 0 or 1 and X1 is linear (1-3C)alkyl; q is 0 or 1 and X2 is fluoro, chloro or (1-3C)alkyl; Y1 is selected from fluoro, chloro, bromo, cyano, (1-3C)alkyl and (1-2C)alkoxy; n is 0, 1 or 2 and Y2 is fluoro, chloro or (1-3C)alkyl; p is 0, 1 or 2 and Y3 is (1-3C)alkyl or forms a (3-5C)cycloalkyl ring; Z is carboxy or —CONHSO2Me or —CONRbRc wherein Rb and Rc are independently selected, for example, from hydrogen and (1-4C)alkyl or Rb and Rc are linked so as to form a morpholine ring or a (4-6C)heterocyclic ring and when Z is —CONRbRc the Rb and Rc groups may be optionally substituted by carboxy.

  本文介绍了公式（I）的DGAT-1抑制剂化合物、药学上可接受的盐和前药，以及制备它们的药物组合物、制备过程及其在治疗肥胖症等方面的用途，其中，例如，r为0或1，X1为线性（1-3C）烷基；q为0或1，X2为氟、氯或（1-3C）烷基；Y1从氟、氯、溴、氰、（1-3C）烷基和（1-2C）烷氧中选择；n为0、1或2，Y2为氟、氯或（1-3C）烷基；p为0、1或2，Y3为（1-3C）烷基或形成（3-5C）环烷基；Z为羧基或—CONHSO2Me或—CONRbRc，其中Rb和Rc独立选择，例如，氢和（1-4C）烷基或Rb和Rc连接以形成吗啡环或（4-6C）杂环，当Z为—CONRbRc时，Rb和Rc基团可以选择性地被羧基取代。
• METALLOENZYME INHIBITOR COMPOUNDS AS FUNGICIDES
  申请人：Dow AgroSciences LLC

  公开号：US20150291632A1

  公开（公告）日：2015-10-15

  The instant invention describes compounds of Formula I having metalloenzyme modulating activity, and methods of treating diseases, disorders or symptoms thereof mediated by such metalloenzymes.

  本发明描述了具有金属酶调节活性的I型化合物，并提供了治疗由这些金属酶介导的疾病、疾病或症状的方法。
• INHIBITING NEUROTRANSMITTER REUPTAKE
  申请人：Mayo Foundation for Medical Education and Research

  公开号：US20160024044A1

  公开（公告）日：2016-01-28

  This document relates to compounds as well as methods and materials involved in modulating neurotransmitter reuptake. For example, compounds, methods for synthesizing compounds, and methods for inhibiting neurotransmitter reuptake are provided. Specifically gamma-amino alcohol derivatives that inhibit the reuptake of neurotransmitters such as dopamine, serotonin, epinephrine or norepinephrine are provided as therapeutic agents for the treatment of depression or anxiety in a mammalian subject.

  本文件涉及到化合物以及调节神经递质再摄取所涉及的方法和材料。例如，提供了化合物、合成化合物的方法以及抑制神经递质再摄取的方法。具体而言，提供了抑制多巴胺、血清素、肾上腺素或去甲肾上腺素等神经递质再摄取的γ-氨基醇衍生物作为治疗抑郁症或焦虑症的治疗剂，适用于哺乳动物主体。