3-氟-4-(三氟甲基)溴苄 | 213203-65-7

• 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-氟-4-(三氟甲基)溴苄
• 中文别名: 3-氟-4-(三氟甲基)苄溴；3-氟-4-(三氟甲基)苯甲酰溴；3-氟-4-三氟甲基溴苄
• 英文名称: 4-(bromomethyl)-2-fluoro-1-(trifluoromethyl)benzene
• 英文别名: 3-fluoro-4-trifluoromethylbenzyl bromide；3-Fluoro-4-(trifluoromethyl)benzyl bromide
• CAS: 213203-65-7
• 化学式: C₈H₅BrF₄
• 分子量: 257.025
• InChiKey: MOVSRIIBGRAUAF-UHFFFAOYSA-N

物化性质

• 熔点：
  25-27°C
• 沸点：
  206.8±35.0 °C(Predicted)
• 密度：
  1.640±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  避免与氧化物、水分和碱接触。

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  13
• 可旋转键数：
  1
• 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：
  4

安全信息

• 危险等级：
  8
• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R34,R36
• 海关编码：
  2903999090
• 包装等级：
  III
• 危险类别：
  8
• WGK Germany：
  3
• 危险品运输编号：
  1760
• 危险性防范说明：
  P233,P260,P261,P264,P271,P280,P301+P330+P331,P302+P352,P303+P361+P353,P304,P304+P340,P305+P351+P338,P310,P312,P321,P332+P313,P337+P313,P340,P362,P363,P403,P403+P233,P405,P501
• 危险性描述：
  H314,H315,H319,H335
• 储存条件：
  保存方法：将物品置于密闭、阴凉、通风且干燥的地方。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Fluoro-4-(trifluoromethyl)benzyl bromide
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H314: Causes severe skin burns and eye damage
H318: Causes serious eye damage
P260: Do not breathe dust/fume/gas/mist/vapours/spray
P303+P361+P353: IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse skin with
water/shower
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P301+P330+P331: IF SWALLOWED: Rinse mouth. Do NOT induce vomiting
P405: Store locked up

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Section 3. Composition/information on ingredients.
Ingredient name: 3-Fluoro-4-(trifluoromethyl)benzyl bromide
CAS number: 213203-65-7

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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.
Storage: Store in closed vessels, refrigerated.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H5BrF4
Molecular weight: 257.0

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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
UN Number: UN1760 Class: 8 Packing group: III
Proper shipping name: CORROSIVE LIQUIDS, N.O.S. (3-Fluoro-4-(trifluoromethyl)benzyl bromide)

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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
  3-氟-4-三氟甲基苯甲醛	3-fluoro-4-trifluoromethyl-benzaldehyde	204339-72-0	C8H4F4O	192.113
  3-氟-4-(三氟甲基)苯甲醇	(3-fluoro-4-(trifluoromethyl)phenyl)methanol	230295-16-6	C8H6F4O	194.129
  3-氟-4-三氟甲基苯甲酸	3-fluoro-4-(trifluoromethyl)benzoic acid	115754-21-7	C8H4F4O2	208.112
  3-氟-4-(三氟甲基)苯甲酸甲酯	methyl 3-fluoro-4-(trifluoromethyl)benzoate	773873-89-5	C9H6F4O2	222.139

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  2-[3-氟-4-(三氟甲基)苯基]乙腈	2-(3-fluoro-4-(trifluoromethyl)phenyl)acetonitrile	247113-90-2	C9H5F4N	203.139
  ——	3-(3-fluoro-4-trifluoromethylphenyl)-2-methylpropanal	——	C11H10F4O	234.193
  3-氟-4-(三氟甲基)苯乙酸	2-(3-fluoro-4-(trifluoromethyl)phenyl)acetic acid	238754-67-1	C9H6F4O2	222.139

反应信息

• 作为反应物：
  描述：

  3-氟-4-(三氟甲基)溴苄 在 bis(η3-allyl-μ-chloropalladium(II)) 、 三乙胺 、 sodium t-butanolate 、 2-二环己基磷-2,4,6-三异丙基联苯 作用下， 以 四氢呋喃 、 N,N-二甲基乙酰胺 、 异丙醇 为溶剂， 反应 4.5h， 生成 (R)-6-((1-cyclobutylethyl)amino)-7-(3-fluoro-4-(trifluoromethyl)benzyl)-7H-purine-2-carbonitrile
  参考文献：
  名称：

  [EN] 2,6,7,8 SUBSTITUTED PURINES AS HDM2 INHIBITORS
  [FR] PURINES 2,6,7,8-SUBSTITUÉES UTILISÉES EN TANT QU'INHIBITEURS DE HDM2

  摘要：

  本发明提供如本文所述的2,6,7,8取代嘌呤或其药学上可接受的盐。代表性化合物可用作HDM2蛋白的抑制剂。还公开了包括上述化合物的药物组合物以及使用它们治疗癌症的潜在方法。

  公开号：

  WO2014120748A1
• 作为产物：
  描述：

  3-氟-4-三氟甲基苯甲醛 在 sodium tetrahydroborate 、 三溴化磷 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 4.25h， 生成 3-氟-4-(三氟甲基)溴苄
  参考文献：
  名称：

  Co(I) 配合物氧化加成的机理研究：结合电分析技术与参数化

  摘要：

  当钴被多齿配体连接时，有机亲电试剂氧化加成到电化学生成的 Co(I) 复合物中已被广泛用作产生碳中心自由基的策略。更改为双齿配体提供了访问离散 Co(III)-C 键合配合物以实现替代反应的机会，但了解配体和/或底物结构如何影响催化步骤对于反应设计和催化剂优化至关重要。在这方面，可以确定基本有机金属步骤的确切性质的实验研究仍然有限，特别是对于单电子氧化加成途径。在这里，我们利用循环伏安法结合模拟来获得两步卤原子提取机制的动力学和热力学性质，通过分析动力学同位素和取代基效应进行验证。可以解开复杂的哈米特关系，以了解个体对活化能垒和平衡常数的影响，以及用于建立新配体/底物组合率的预测统计模型的 DFT 衍生参数。

  DOI：

  10.1021/jacs.9b10771

文献信息

• [EN] PHENYL ALKANOIC ACID DERIVATIVES AS GPR AGONISTS<br/>[FR] DÉRIVÉS D'ACIDE PHÉNYLALCANOÏQUE EN TANT QU'AGONISTES DU RPG
  申请人：PIRAMAL ENTPR LTD

  公开号：WO2013128378A1

  公开（公告）日：2013-09-06

  The present invention relates to phenyl alkanoic acid derivatives (the compounds of Formula (I)); and their isotopic forms, stereoisomeric and tautomeric forms and mixtures thereof in all ratios, or pharmaceutically acceptable salts, pharmaceutically acceptable solvates, prodrugs, polymorphs, N-oxides, S-oxides or carboxylic acid isosteres thereof. The invention also relates to processes for the preparation of compounds of Formula (I) and pharmaceutical compositions comprising one or more of the compounds of Formula (I). The said compounds and the pharmaceutical composition function as GPR (G-protein coupled receptor) agonists, particularly as GPR40 agonists, and are useful in the treatment of diseases or conditions mediated by GPR40. The present invention further relates to a method of treatment of diseases or conditions mediated by GPR40comprising administering to a subject in need thereof a therapeutically effective amount of the compounds of Formula (I).

  本发明涉及苯基烷酸衍生物（公式(I)的化合物）；及其同位素形式、立体异构体、互变异构体和所有比例的混合物，或其药物可接受的盐、药物可接受的溶剂化物、前药、多态性、N-氧化物、S-氧化物或羧酸的等排体。本发明还涉及制备公式(I)化合物的方法和包含一个或多个公式(I)化合物的药物组合物。所述化合物和药物组合物作为GPR（G蛋白偶联受体）激动剂，特别是作为GPR40激动剂，并且可用于治疗由GPR40介导的疾病或状况。本发明进一步涉及一种治疗由GPR40介导的疾病或状况的方法，包括向需要治疗的受试者施用治疗有效量的公式(I)化合物。
• Substituted phenyl farnesyltransferase inhibitors
  申请人：——

  公开号：US20020019527A1

  公开（公告）日：2002-02-14

  Compounds of formula (I) 1 or pharmaceutically acceptable salts thereof, inhibit farnesyltransferase. Methods for making the compounds, pharmaceutical compositions containing the compounds, and methods of treatment using the compounds are disclosed.

  式(I)的化合物或其药学上可接受的盐，抑制法尼基转移酶。公开了制备这些化合物的方法，含有这些化合物的药物组合物，以及使用这些化合物进行治疗的方法。
• [EN] BENZIMIDAZOLYL-METHYL UREA DERIVATIVES AS ALX RECEPTOR AGONISTS<br/>[FR] DÉRIVÉS DE BENZIMIDAZOLYL-MÉTHYLURÉE EN TANT QU'AGONISTES DU RÉCEPTEUR ALX
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2015019325A1

  公开（公告）日：2015-02-12

  The present invention relates to benzimidazolyl-methyl urea derivatives of formula (I), wherein n, D, E, R1, R2, R3, R4, R6, R7, R8 and R9 are as defined in the description, their preparation and their use as pharmaceutically active compounds.

  本发明涉及式(I)的苯并咪唑基甲基脲衍生物，其中n、D、E、R1、R2、R3、R4、R6、R7、R8和R9如描述中所定义，它们的制备以及它们作为药用活性化合物的用途。
• INHIBITORS OF STEAROYL-COA DESATURASE
  申请人：Gillespie Paul

  公开号：US20090149466A1

  公开（公告）日：2009-06-11

  Provided herein are compounds of the formula (I): as well as pharmaceutically acceptable salts thereof, wherein the substituents are as those disclosed in the specification. These compounds, and the pharmaceutical compositions containing them, are useful for the treatment of diseases such as, for example, obesity.

  提供以下式(I)化合物： 以及药用可接受的盐，其中取代基如说明书中所披露。这些化合物以及包含它们的药物组合物可用于治疗诸如肥胖等疾病。
• AGENTS FOR TREATING PAIN AND USES THEREOF
  申请人：ABBVIE INC.

  公开号：US20140171423A1

  公开（公告）日：2014-06-19

  This invention relates to: (a) compounds and salts thereof that, inter alia, treat pain; (b) intermediates useful for the preparation of such compounds and salts; (c) compositions comprising such compounds and salts; (d) methods for preparing such intermediates, compounds, salts, and compositions; (e) methods of use of such compounds, salts, and compositions; and (f) kits comprising such compounds, salts, and compositions.

  这项发明涉及：(a) 化合物及其盐，用于治疗疼痛等症状；(b) 用于制备这些化合物和盐的中间体；(c) 包括这些化合物和盐的组合物；(d) 制备这些中间体、化合物、盐和组合物的方法；(e) 使用这些化合物、盐和组合物的方法；以及(f) 包括这些化合物、盐和组合物的试剂盒。