4-甲基-3-(三氟甲基)苯甲酸 | 261952-01-6

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 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: 4-甲基-3-(三氟甲基)苯甲酸
• 中文别名: 3-三氟甲基-4-甲基苯甲酸；4-甲基-3-三氟甲基苯甲酸
• 英文名称: 4-methyl-3-(trifluoromethyl)benzoic acid
• 英文别名: 3-trifluoromethyl-4-methylbenzoic acid
• CAS: 261952-01-6
• 化学式: C₉H₇F₃O₂
• 分子量: 204.149
• InChiKey: CAPKAYDTKWGFQB-UHFFFAOYSA-N

物化性质

• 熔点：
  182-186°C
• 沸点：
  268.6±40.0 °C(Predicted)
• 密度：
  1.345±0.06 g/cm3(Predicted)
• 溶解度：
  溶于甲醇
• 稳定性/保质期：
  避免氧化和水分

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  保存方法：密封、阴凉、通风干燥处。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Methyl-3-(trifluoromethyl)benzoic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302: Harmful if swallowed
H319: Causes serious eye irritation
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 4-Methyl-3-(trifluoromethyl)benzoic acid
CAS number: 261952-01-6

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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.
Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
Eye contact:
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.
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.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C9H7F3O2
Molecular weight: 204.1

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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, 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

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
  4-甲基-3-三氟甲基苯甲腈	4-methyl-3-(trifluoromethyl)benzonitrile	261952-06-1	C9H6F3N	185.149

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  3-(三氟甲基)-4-甲基苯甲酸甲酯	methyl 4-methyl-3-(trifluoromethyl)benzoate	116419-94-4	C10H9F3O2	218.175
  ——	4-methyl-3-trifluoromethyl-benzoic acid ethyl ester	859026-99-6	C11H11F3O2	232.202
  3-三氟甲基-4-(溴甲基)苯甲酸	4-(bromomethyl)-3-(trifluoromethyl)benzoic acid	859213-39-1	C9H6BrF3O2	283.045
  ——	4-dibromomethyl-3-trifluoromethyl-benzoic acid	1303518-35-5	C9H5Br2F3O2	361.941
  4-(溴甲基)-3-(三氟甲基)苯甲酸甲酯	methyl 4-(bromomethyl)-3-(trifluoromethyl)benzoate	863248-28-6	C10H8BrF3O2	297.072
  4-甲基-3-三氟甲基苯甲醛	4-methyl-3-(trifluoromethyl)benzaldehyde	93249-45-7	C9H7F3O	188.149
  ——	4-bromomethyl-3-trifluoromethyl-benzoic acid ethyl ester	859027-01-3	C11H10BrF3O2	311.098
  4-甲基-3-(三氟甲基)苯甲酰氯	4-methyl-3-(trifluoromethyl)benzoyl chloride	261952-11-8	C9H6ClF3O	222.594
  ——	Benzoic acid, 4-[[(ethoxycarbonyl)amino]methyl]-3-(trifluoromethyl)-	1349028-86-9	C12H12F3NO4	291.227
  1-[4-甲基-3-(三氟甲基)苯基]乙酮	1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone	851262-98-1	C10H9F3O	202.176

反应信息

• 作为反应物：
  描述：

  4-甲基-3-(三氟甲基)苯甲酸 在 N-溴代丁二酰亚胺(NBS) 、 硫酸 作用下， 反应 16.0h， 以100%的产率得到3-bromo-4-methyl-5-trifluoromethylbenzoic acid
  参考文献：
  名称：

  [EN] GLUCOSE-SENSITIVE ALBUMIN-BINDING DERIVATIVES
  [FR] DÉRIVÉS DE LIAISON À L'ALBUMINE SENSIBLES AU GLUCOSE

  摘要：

  这项发明涉及葡萄糖敏感的白蛋白结合二硼共轭物。更具体地，该发明提供了新颖的二硼化合物，特别是二硼酸酯或二硼醇化合物，可用作合成二硼共轭物的中间化合物。这些二硼化合物的特征是式(I)，即：R1-X-R2，其中“X”是单原子到多原子的连接物，而R1和R2，可以相同也可以不同，每个代表式(IIa)或(IIb)的基团。还描述了由一般式(I')表示的二硼共轭物，即：R1'-X'-R2'，其中R1'或R2'或X'中的任一部分携带与二硼化合物共价连接的药物。

  公开号：

  WO2019092125A1
• 作为产物：
  描述：

  4-甲基-3-三氟甲基苯甲腈 在 水 、 sodium hydroxide 、 盐酸 作用下， 以 乙醇 、 水 为溶剂， 反应 6.0h， 生成 4-甲基-3-(三氟甲基)苯甲酸
  参考文献：
  名称：

  Silver-Catalyzed C–H Trifluoromethylation of Arenes Using Trifluoroacetic Acid as the Trifluoromethylating Reagent

  摘要：

  Direct trifluoromethylation of arenes using TFA as the trifluoromethylating reagent was achieved with Ag as the catalyst. This reaction not only provides a new protocol for aryl CH trifluoromethylation, but the generation of CF3 from TFA may prove useful in other contexts and could potentially be extended to other trifluoromethylation reactions.

  DOI：

  10.1021/ol503189j

文献信息

• [EN] N-PYRAZOLYL CARBOXAMIDES AS CRAC CHANNEL INHIBITORS<br/>[FR] CARBOXAMIDES N-PYRAZOLYL EN TANT QU'INHIBITEURS DU CANAL CRAC
  申请人：GLAXO GROUP LTD

  公开号：WO2010122089A1

  公开（公告）日：2010-10-28

  The present invention relates to amide compounds, processes for their preparation, pharmaceutical compositions containing these compounds and to their use in the treatment of disorders, conditions or disorders such as allergic disorders, inflammatory disorders and disorders of the immune system.

  本发明涉及酰胺化合物，其制备方法，含有这些化合物的药物组合物，以及它们在治疗过敏性疾病、炎症性疾病和免疫系统疾病等疾病、状况或障碍中的应用。
• COMPOUNDS HAVING MUSCARINIC RECEPTOR ANTAGONIST AND BETA2 ADRENERGIC RECEPTOR AGONIST ACTIVITY
  申请人：CHIESI FARMACEUTICI S.P.A.

  公开号：US20180016267A1

  公开（公告）日：2018-01-18

  Compounds of formula I defined herein act both as muscarinic receptor antagonists and beta2 adrenergic receptor agonists and are useful for the prevention and/or treatment of broncho-obstructive or inflammatory diseases.

  本处定义的I式化合物既作为肌肉收缩受体拮抗剂，又作为β2肾上腺素受体激动剂，可用于预防和/或治疗支气管阻塞或炎症性疾病。
• [EN] SUBSTITUTED DIHYDROPYRAZOLO PYRAZINE CARBOXAMIDE DERIVATIVES<br/>[FR] DÉRIVÉS DE DIHYDROPYRAZOLO PYRAZINE CARBOXAMIDE SUBSTITUÉS
  申请人：BAYER AG

  公开号：WO2019219517A1

  公开（公告）日：2019-11-21

  The invention relates to substituted dihydropyrazolo pyrazine carboxamide derivatives and to processes for their preparation, and also to their use for preparing medicaments for the treatment and/or prophylaxis of diseases, in particular cardiovascular disorders, preferably thrombotic or thromboembolic disorders, and diabetes, and also urogenital and ophthalmic disorders.

  这项发明涉及替代二氢吡唑吡嗪羧酰胺衍生物，以及它们的制备方法，还涉及它们用于制备治疗和/或预防疾病的药物，特别是心血管疾病，优选为血栓性或血栓栓塞性疾病，糖尿病，以及泌尿生殖和眼科疾病。
• [EN] IRE1 SMALL MOLECULE INHIBITORS<br/>[FR] INHIBITEURS DE PETITES MOLÉCULES IRE1
  申请人：QUENTIS THERAPEUTICS INC

  公开号：WO2018102751A1

  公开（公告）日：2018-06-07

  Provided herein are small molecule inhibitors for the targeting or IRE1 protein family members. Binding may be direct or indirect. Further provided herein are methods of using IRE1 small molecule inhibitors for use in treating or ameliorating cancer in a subject. Moreover, IRE1 small molecule inhibitors described herein are for the treatment of cancer, where the cancer is a solid or hematologic cancer.

  本文提供了针对IRE1蛋白家族成员的小分子抑制剂。结合可以是直接的或间接的。此外，本文提供了使用IRE1小分子抑制剂用于治疗或改善受试者癌症的方法。此外，本文描述的IRE1小分子抑制剂用于治疗癌症，其中癌症是实体或血液系统的癌症。
• Syntheses and biological evaluation of 1,2,3-triazole and 1,3,4-oxadiazole derivatives of imatinib
  作者：Yong-Tao Li、Jing-Han Wang、Cheng-Wen Pan、Fan-Fei Meng、Xiao-Qian Chu、Ya-hui Ding、Wen-Zheng Qu、Hui-ying Li、Cheng Yang、Quan Zhang、Cui-Gai Bai、Yue Chen

  DOI：10.1016/j.bmcl.2016.01.068

  日期：2016.3

  Three novel series of 1,2,3-triazole and 1,3,4-oxadiazole derivatives of imatinib were prepared and evaluated in vitro for their cytostatic effects against a human chronic myeloid leukemia (K562), acute myeloid leukemia (HL60), and human leukemia stem-like cell line (KG1a). The structure–activity relationship was analyzed by determining the inhibitory rate of each imatinib analog. Benzene and piperazine

  制备了伊马替尼的三个新系列的1,2,3-三唑和1,3,4-恶二唑衍生物，并在体外评估了它们对人慢性髓性白血病（K562），急性髓性白血病（HL60）和人白血病干样细胞系（KG1a）。通过确定每种伊马替尼类似物的抑制率来分析结构与活性之间的关系。苯和哌嗪环是这些化合物中维持对K562和HL60细胞系抑制活性所必需的基团。引入三氟甲基基团显着增强了化合物对这两种细胞系的效力。出人意料的是，某些化合物对KG1a细胞显示出显着的抑制活性，而没有抑制常见的白血病细胞系（K562和HL60）。