1-溴-2-甲基-4-三氟甲基苯 | 929000-62-4

• 物质功能分类: 医药中间体 - 原料药中间体
• 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: 1-溴-2-甲基-4-三氟甲基苯
• 中文别名: 4-溴-3-甲基三氟甲苯；2-溴-5-三氟甲基甲苯；1-溴-2-甲基-4-(三氟甲基)苯
• 英文名称: 1-bromo-2-methyl-4-(trifluoromethyl)benzene
• 英文别名: 4-bromo-3-methylbenzotrifluoride
• CAS: 929000-62-4
• 化学式: C₈H₆BrF₃
• mdl: MFCD09258773
• 分子量: 239.035
• InChiKey: NXHNLJDFFBZSKJ-UHFFFAOYSA-N

物化性质

• 沸点：
  199.4±35.0 °C(Predicted)
• 密度：
  1.538±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2903999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Bromo-2-methyl-4-trifluoromethylbenzene
Synonyms: 1-Bromo-2-methyl-4-(trifluoromethyl)benzene, 2-bromo-5-trifluoromethyltoluene

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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: 1-Bromo-2-methyl-4-trifluoromethylbenzene
CAS number: 929000-62-4

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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: C8H6BrF3
Molecular weight: 239.0

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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, hydrogen fluoride, 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：

  1-溴-2-甲基-4-三氟甲基苯 在 正丁基锂 、 三氯化磷 作用下， 以 正己烷 、 四氢呋喃 为溶剂， 反应 4.58h， 以48.4%的产率得到tris(2-methyl-4-(trifluoromethyl)phenyl)phosphine
  参考文献：
  名称：

  合成五元环的“转向Heck”反应的发展

  摘要：

  已经证明“转移的Heck”反应是一种由富含电子的烯烃和碘代甲基三氟硼酸酯合成环丙烷的有效方法。然而，从机械上讲，它并不限于三元环。描述了使用具有卤化物部分和有机金属基团的双功能底物合成五元环。此外，进一步研究和优化了硼和锡基衬底的反应。

  DOI：

  10.1021/acs.organomet.1c00025
• 作为产物：
  描述：

  3-甲基-4-溴苯甲酸 在 sulfur tetrafluoride 、 氢氟酸 作用下， 反应 24.0h， 以87%的产率得到1-溴-2-甲基-4-三氟甲基苯
  参考文献：
  名称：

  （杂）芳族酸的脱氧氟化。

  摘要：

  通过用四氟化硫对肉桂酸和（杂）芳族羧酸进行脱氧氟化反应，合成了不同的三氟甲基取代的化合物。所得产物用作制备新型氟化氨基酸，苯胺和脂肪胺的原料，这些氟化物是药物化学和农业化学的重要组成部分。

  DOI：

  10.1021/acs.joc.9b03011
• 作为试剂：
  描述：

  (BrettPhos)Pd(2-Me,4-CF3C6H3)(F) 在 1-溴-2-甲基-4-三氟甲基苯 作用下， 以 甲苯 为溶剂， 以45%的产率得到4-氟-3-甲基三氟甲苯
  参考文献：
  名称：

  从 LPdAr(F) 形成 ArF：芳基三氟甲磺酸酯催化转化为芳基氟化物

  摘要：

  容易氟化 氟原子已成为药物中有用的取代基。然而，合成引入它们仍然具有挑战性，因为目前形成碳氟键的方法需要腐蚀性条件或有些奇特的、因此昂贵的试剂。一个症结是传统钯催化剂未能将芳基与配位氟化物偶联。沃森等人。（第 1661 页，8 月 13 日在线发表；参见 Gouverneur 的 Perspective）表明，将钯与精心设计的膦配体配对可使用简单的氟化物盐产生用于芳基氟化的多功能催化剂。该方法可耐受一系列官能团，并应促进多种含氟芳烃目标的有效合成。催化剂能够使用简单的氟化物盐形成多功能的碳氟键。尽管药物重要性日益增加，但氟化芳族有机分子仍然难以合成。目前的方法需要苛刻的反应条件或高度专业化的试剂，使得复杂氟芳烃的制备具有挑战性。因此，开发克服目前使用的这些技术的局限性的通用制备方法是非常有意义的。我们制备了 [LPd(II)Ar(F)] 配合物，其中 L 是联芳单膦配体，Ar 是芳基，并确定了发生还原消除以形成

  DOI：

  10.1126/science.1178239

文献信息

• [EN] 2-METHYL-QUINAZOLINES<br/>[FR] 2-MÉTHYL-QUINAZOLINES
  申请人：BAYER PHARMA AG

  公开号：WO2018172250A1

  公开（公告）日：2018-09-27

  The present invention describes 2-methyl-quinazoline compounds of general formula (I), methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds, and the use of said compounds for manufacturing pharmaceutical compositions. The 2-methyl substituted quinazoline compounds of general formula(I) effectively and selectively inhibit the Ras-Sos interaction without significantly targeting the EGFR receptor. They are therefore useful for the treatment or prophylaxis of diseases, in particular of hyperproliferative disorders, such as cancer as a sole agent or in combination with other active ingredients.

  本发明描述了一般式(I)的2-甲基喹唑啉化合物，制备该化合物的方法，用于制备该化合物的中间体化合物，包含该化合物的药物组合物和组合物，以及用于制造药物组合物的该化合物的用途。一般式(I)的2-甲基取代喹唑啉化合物有效且选择性地抑制Ras-Sos相互作用，而不显著靶向EGFR受体。因此，它们对于治疗或预防疾病特别是高增殖性疾病，如癌症作为单一药剂或与其他活性成分组合使用是有用的。
• [EN] PYRIDAZINONE COMPOUNDS AND THEIR USE AS DAAO INHIBITORS<br/>[FR] COMPOSÉS DE PYRIDAZINONE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE LA DAAO
  申请人：TAKEDA PHARMACEUTICAL

  公开号：WO2013027000A1

  公开（公告）日：2013-02-28

  The present invention provides compounds of formula (I) and pharmaceutically acceptable salts thereof, wherein R1 and R2 are as defined in the specification, processes for their preparation, pharmaceutical compositions containing them and their use in therapy.

  本发明提供了式（I）的化合物及其药用盐，其中R1和R2如规范中定义，其制备方法，含有它们的药物组合物以及它们在治疗中的用途。
• BENZOXAZINE DERIVATIVES AS CRAC MODULATORS
  申请人：Hoffmann-La Roche Inc.

  公开号：US20130090333A1

  公开（公告）日：2013-04-11

  Compounds of the formula (I): or pharmaceutically acceptable salts thereof, wherein R 1 and R 2 are as defined herein. Also disclosed are methods of making the compounds and using the compounds for treatment of diseases associated with calcium release-activated calcium channels (CRAC).

  公式(I)的化合物： 或其药用可接受的盐，其中R1和R2如本文所述定义。还公开了制造这些化合物的方法以及使用这些化合物治疗与钙释放激活钙通道（CRAC）相关疾病的用途。
• [EN] 2,3-DIHYDROQUINAZOLIN COMPOUNDS AS NAV1.8 INHIBITORS<br/>[FR] COMPOSÉS 2,3-DIHYDROQUINAZOLINE EN TANT QU'INHIBITEURS DE NAV1.8
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2020261114A1

  公开（公告）日：2020-12-30

  The present invention relates to Nav1.8 Inhibitor 2,3-dihydroquinazolin compounds of Formula (X); wherein Y', X', B', R1', R2', R3', R5', R6', R7', and z1 are as defined herein; or pharmaceutically acceptable salts or tautomer forms thereof, corresponding pharmaceutical compositions or formulations, methods or processes of compound preparation, methods, compounds for use in, uses for and/or combination therapies for treating pain and/or pain-related or associated disease(s), disorder(s) or condition(s), respectively.

  本发明涉及Nav1.8抑制剂2,3-二氢喹唑啉化合物，其化学公式为(X)；其中Y'、X'、B'、R1'、R2'、R3'、R5'、R6'、R7'和z1如本文所述定义；或其药用可接受的盐或互变异构体形式，相应的药物组合物或制剂，化合物制备的方法或过程，方法，化合物用于，用于治疗疼痛和/或与疼痛相关的或相关的疾病、失调或状况的使用和/或联合治疗方法。
• [EN] TRIAZOLYL PYRIMIDINONE COMPOUNDS AS PDE2 INHIBITORS<br/>[FR] COMPOSÉS DE TRIAZOLYL PYRIMIDINONE EN TANT QU'INHIBITEURS DE PDE2
  申请人：MERCK SHARP & DOHME

  公开号：WO2016145614A1

  公开（公告）日：2016-09-22

  The present invention is directed to pyrimidine carboxamide compounds of formula I which are useful as therapeutic agents for the treatment of central nervous system disorders associated with phosphodiesterase 2 (PDE2). The present invention also relates to the use of such compounds for treating neurological and psychiatric disorders, such as schizophrenia, psychosis, Parkinson's disease, Parkinson's disease dementia (PDD), or Huntington's disease, and those associated with striatal hypofunction or basal ganglia dysfunction.

  本发明涉及式I的嘧啶甲酰胺化合物，该化合物作为治疗与磷酸二酯酶2（PDE2）相关的中枢神经系统障碍的治疗剂是有用的。本发明还涉及使用这些化合物来治疗神经和精神障碍，如精神分裂症、精神病、帕金森病、帕金森病痴呆（PDD）或亨廷顿病，以及与纹状体功能减退或基底神经节功能障碍相关的疾病。