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3-氟-2-甲基苯腈 | 185147-06-2

中文名称
3-氟-2-甲基苯腈
中文别名
2-甲基-3-氟苯腈
英文名称
3-fluoro-2-methylbenzonitrile
英文别名
——
3-氟-2-甲基苯腈化学式
CAS
185147-06-2
化学式
C8H6FN
mdl
——
分子量
135.141
InChiKey
DMQFTNHJWVKVGE-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 沸点:
    203.0±20.0 °C(Predicted)
  • 密度:
    1.11±0.1 g/cm3(Predicted)
  • 稳定性/保质期:
    避氧化物

计算性质

  • 辛醇/水分配系数(LogP):
    2.1
  • 重原子数:
    10
  • 可旋转键数:
    0
  • 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:
    Xi
  • 安全说明:
    S26,S36/37/39
  • 危险类别码:
    R20/21/22
  • 危险品运输编号:
    3439
  • 海关编码:
    2926909090
  • 包装等级:
    III
  • 危险类别:
    6.1
  • 危险性防范说明:
    P261,P280,P305+P351+P338,P311
  • 危险性描述:
    H302+H312,H315,H319,H331,H335

SDS

SDS:02ce0d542e3dcb40cad0815c534718db
查看
Material Safety Data Sheet

Section 1. Identification of the substance
Product Name: 3-Fluoro-2-methylbenzonitrile
Synonyms:

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H331: Toxic if inhaled
H302: Harmful if swallowed
H312: Harmful in contact with skin
H315: Causes skin irritation
H319: Causes serious eye irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P280: Wear protective gloves/protective clothing/eye protection/face protection
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P304+P340:
P405: Store locked up

Section 3. Composition/information on ingredients.
Ingredient name: 3-Fluoro-2-methylbenzonitrile
CAS number: 185147-06-2

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.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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.

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.

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.

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.

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: C8H6FN
Molecular weight: 135.1

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.

Section 11. Toxicological information
No data.

Section 12. Ecological information
No data.

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.

Section 14. Transportation information
UN Number: UN3276 Class: 6.1 Packing group: III
Proper shipping name: NITRILES, TOXIC, LIQUID, N.O.S. (3-Fluoro-2-methylbenzonitrile)

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.


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
  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    描述:
    3-氟-2-甲基苯腈N-溴代丁二酰亚胺(NBS)过氧化苯甲酰 作用下, 以 四氯化碳 为溶剂, 以74%的产率得到2-氰基-6-氟溴苄
    参考文献:
    名称:
    [EN] SUBSTITUTED AMIDOBENZIMIDAZOLE DIMERS AS STING MODULATORS
    [FR] DIMÈRES D'AMIDOBENZIMIDAZOLE SUBSTITUÉS EN TANT QUE MODULATEURS DE STING
    摘要:
    本公开涉及式(I)的化合物,它们是STING的调节剂。还公开了包含式(I)化合物的药物组合物,以及使用式(I)化合物治疗或预防通过STING调节改善的疾病的方法。
    公开号:
    WO2022266711A1
  • 作为产物:
    描述:
    参考文献:
    名称:
    Method for producing aromatic nitriles
    摘要:
    一种通过氰化物与相应的氯芳烃反应制备芳香基腈的方法。
    公开号:
    US06162942A1
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文献信息

  • Imidazole derivatives as PDE10A enzyme inhibitors
    申请人:Kehler Jan
    公开号:US20120129836A1
    公开(公告)日:2012-05-24
    This invention is directed to compounds, which are PDE10A enzyme inhibitors. The invention provides a pharmaceutical composition comprising a therapeutically effective amount of a compound of the invention and a pharmaceutically acceptable carrier. The present invention also provides processes for the preparation of the compounds of formula I. The present invention further provides a method of treating a subject suffering from a neurodegenerative disorder comprising administering to the subject a therapeutically effective amount of a compound of formula I. The present invention also provides a method of treating a subject suffering from a drug addiction comprising administering to the subject a therapeutically effective amount of a compound of formula I. The present invention further provides a method of treating a subject suffering from a psychiatric disorder comprising administering to the subject a therapeutically effective amount of a compound of formula I.
    这项发明涉及一类PDE10A酶抑制剂化合物。该发明提供了一种包含该发明化合物的治疗有效量和药用载体的药物组合物。本发明还提供了制备式I化合物的方法。本发明还提供了一种治疗神经退行性疾病的方法,包括向患有神经退行性疾病的受试者施用式I化合物的治疗有效量。本发明还提供了一种治疗药物成瘾的方法,包括向患有药物成瘾的受试者施用式I化合物的治疗有效量。本发明还提供了一种治疗精神障碍的方法,包括向患有精神障碍的受试者施用式I化合物的治疗有效量。
  • [EN] METHODS AND COMPOSITIONS FOR INHIBITION OF RAS<br/>[FR] MÉTHODES ET COMPOSITIONS PERMETTANT L'INHIBITION DE LA RAS
    申请人:ARAXES PHARMA LLC
    公开号:WO2016049568A1
    公开(公告)日:2016-03-31
    Inhibitors of Ras protein, methods to modulate the activity of Ras protein, and methods of treatment of disorders mediated by Ras protein are provided. A method for regulating activity of a K-Ras, H-Ras or N-Ras mutant protein with a compound is described. Disorders that can be treated include cancer, such as hematological cancer, pancreatic cancer, MYH associated polyposis, colorectal cancer, or lung cancer.
    提供了Ras蛋白的抑制剂,调节Ras蛋白活性的方法,以及通过Ras蛋白介导的疾病治疗方法。描述了一种使用化合物调节K-Ras、H-Ras或N-Ras突变蛋白活性的方法。可治疗的疾病包括癌症,如血液癌症、胰腺癌、MYH相关性息肉症、结直肠癌或肺癌。
  • [EN] INHIBITORS OF KRAS G12C<br/>[FR] INHIBITEURS DE K-RAS G12C
    申请人:ARAXES PHARMA LLC
    公开号:WO2015054572A1
    公开(公告)日:2015-04-16
    Compounds having activity as inhibitors of G12C mutant KRAS protein are provided. The compounds have the following structure (I): or a pharmaceutically acceptable salt, tautomer, prodrug or stereoisomer thereof, wherein R1, R2a, R3a, R3b, R4a, R4b, G1, G2, L1, L2, m1, m2, A, B, W, X, Y, Z and E are as defined herein. Methods associated with preparation and use of such compounds, pharmaceutical compositions comprising such compounds and methods to modulate the activity of G12C mutant KRAS protein for treatment of disorders, such as cancer, are also provided.
    提供了作为G12C突变KRAS蛋白抑制剂活性的化合物。这些化合物具有以下结构(I):或其药用可接受的盐、互变异构体、前药或立体异构体,其中R1、R2a、R3a、R3b、R4a、R4b、G1、G2、L1、L2、m1、m2、A、B、W、X、Y、Z和E如本文所定义。还提供了与制备和使用这些化合物相关的方法,包括含有这些化合物的药物组合物以及调节G12C突变KRAS蛋白活性以治疗癌症等疾病的方法。
  • [EN] FUSED BICYCLIC PYRIMIDINE DERIVATIVES AND METHODS OF USE THEREOF<br/>[FR] DÉRIVÉS DE PYRIMIDINE BICYCLIQUES FUSIONNÉES ET LEURS PROCÉDÉS D'UTILISATION
    申请人:SCHERING CORP
    公开号:WO2011062885A1
    公开(公告)日:2011-05-26
    The present invention relates to Fused Bicyclic Pyrimidine Derivatives, compositions comprising a Fused Bicyclic Pyrimidine Derivative, and methods of using the Fused Bicyclic Pyrimidine Derivatives for treating or preventing obesity, diabetes, a metabolic disorder, a cardiovascular disease or a disorder related to the activity of a G-protein coupled receptor (GPCR) in a patient.
    本发明涉及融合双环嘧啶衍生物,包含融合双环嘧啶衍生物的组合物,以及利用融合双环嘧啶衍生物治疗或预防肥胖、糖尿病、代谢紊乱、心血管疾病或与患者体内G蛋白偶联受体(GPCR)活性相关的疾病的方法。
  • N-(HETERO)ARYL-PYRROLIDINE DERIVATIVES OF PYRAZOL-4-YL-PYRROLO[2,3-d]PYRIMIDINES AND PYRROL-3-YL-PYRROLO[2,3-d]PYRIMIDINES AS JANUS KINASE INHIBITORS
    申请人:Rodgers James D.
    公开号:US20100298334A1
    公开(公告)日:2010-11-25
    The present invention relates to N-(hetero)aryl-pyrrolidine derivatives of Formula I: which are JAK inhibitors, such as selective JAK1 inhibitors, useful in the treatment of JAK-associated diseases including, for example, inflammatory and autoimmune disorders, as well as cancer.
    本发明涉及式I的N-(杂)芳基吡咯烷衍生物: 这些是JAK抑制剂,如选择性JAK1抑制剂,在治疗JAK相关疾病方面具有用处,例如炎症和自身免疫性疾病,以及癌症。
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