2-氯-3-三氟甲基苄基溴 | 261763-22-8

• 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-氯-3-三氟甲基苄基溴
• 中文别名: 2-氯-3-(三氟甲基)溴苄；4-氯-2-(三氟甲基)苄基溴
• 英文名称: 2-chloro-3-(trifluoromethyl)benzyl bromide
• 英文别名: 1-(bromomethyl)-2-chloro-3-(trifluoromethyl)benzene
• CAS: 261763-22-8
• 化学式: C₈H₅BrClF₃
• 分子量: 273.48
• InChiKey: ZPHUUSQDKIEPDN-UHFFFAOYSA-N

物化性质

• 稳定性/保质期：
  避免与氧化物和碱接触。

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 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：
  3

安全信息

• 危险等级：
  8
• 危险品标志：
  C
• 海关编码：
  2903999090
• 包装等级：
  III
• 危险品运输编号：
  UN3265
• 危险类别：
  8
• 危险性防范说明：
  P264,P271,P301+P330+P331,P305+P351+P338,P363,P403+P233,P501
• 危险性描述：
  H314
• 储存条件：
  保存方法：密闭、阴凉、通风干燥处

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Chloro-3-(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
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
P309: IF exposed or you feel unwell:
P310: Immediately call a POISON CENTER or doctor/physician

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Section 3. Composition/information on ingredients.
Ingredient name: 2-Chloro-3-(trifluoromethyl)benzyl bromide
CAS number: 261763-22-8

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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
Appearance: Not specified
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H5BrClF3
Molecular weight: 273.5

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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, hydrogen chloride, 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: UN3265 Class: 8 Packing group: II
Proper shipping name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S. (2-Chloro-3-(trifluoromethyl)benzyl bro-
mide)

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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-氯-3-三氟甲基苄基溴 在 锂硼氢 、 sodium hydride 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 、 paraffin oil 为溶剂， 反应 20.0h， 生成 tert-butyl (1R,3'S)-3'-((2-chloro-3-(trifluoromethyl)benzyl)(cyclopropyl)carbamoyl)-5,6-difluoro-3-hydroxy-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-carboxylate
  参考文献：
  名称：

  Renin inhibitors for the treatment of hypertension: Design and optimization of a novel series of spirocyclic piperidines

  摘要：

  The discovery and SAR of a novel series of spirocyclic renin inhibitors are described herein. It was found that by restricting the northern aromatic plate to the bioactive conformation through spirocyclization, increase in renin potency and decrease in hERG affinity could both be realized. When early members of this series were found to be potent time-dependent CYP3A4 inhibitors, two distinct strategies to address this liability were explored and this effort culminated in the identification of compound 31 as an optimized renin inhibitor. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.10.013
• 作为产物：
  描述：

  2-氯-3-(三氟甲基)苯甲醛 在 phosphorus tribromide 、 sodium borohydrid 、 碳酸氢钠 作用下， 以 1,4-二氧六环 、 正庚烷 、 乙酸乙酯 为溶剂， 生成 2-氯-3-三氟甲基苄基溴
  参考文献：
  名称：

  Imidazo heterocyclic compounds

  摘要：

  一种新型的咪唑杂环化合物类，包括它们的药物组合物以及它们在治疗和/或预防与组胺H3受体相关的疾病和紊乱中的应用。更具体地说，这些化合物对于治疗和/或预防需要与组胺H3受体相互作用有益的疾病和紊乱是有用的。

  公开号：

  US20010049385A1

文献信息

• FLAP MODULATORS
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：US20140221310A1

  公开（公告）日：2014-08-07

  The present invention relates to compounds of Formula (I), or a form thereof, wherein ring A, R 1 , L and R 2 are as defined herein, useful as FLAP modulators. The invention also relates to pharmaceutical compositions comprising compounds of Formula (I). Methods of making and using the compounds of Formula (I) are also within the scope of the invention.

  本发明涉及式（I）化合物，或其形式，其中环A，R1，L和R2如本文所定义，作为FLAP调节剂有用。该发明还涉及包含式（I）化合物的药物组合物。制备和使用式（I）化合物的方法也属于本发明的范围。
• Discovery and SAR of cinnolines/quinolines as liver X receptor (LXR) agonists with binding selectivity for LXRβ
  作者：Baihua Hu、Raymound Unwalla、Michael Collini、Elaine Quinet、Irene Feingold、Annika Goos-Nilsson、Anna Wihelmsson、Ponnal Nambi、Jay Wrobel

  DOI：10.1016/j.bmc.2009.04.012

  日期：2009.5

  showed good binding selectivity for LXRβ over LXRα. The LXRβ binding selective modulators displayed good activity for inducing ABCA1 gene expression in J774 macrophage cell line and poor efficacy in the LXRα Gal4 functional assay. 26, 37 and 41 were examined for their ability to induce SREBP-1c gene expression in Huh-7 liver cell line and they were weak partial agonists.

  制备了一系列的cinnolines / quinolines，发现4-苯基-cinnoline / quinolines具有2'，3'或2'，5'-二取代的苄氧基部分或1-Me-7-吲哚甲氧基部分4-苯基环的间位相对于LXRα表现出对LXRβ的良好结合选择性。LXRβ结合选择性调节剂在诱导J774巨噬细胞系中诱导ABCA1基因表达方面表现出良好的活性，而在LXRαGal4功能测定中的功效较差。26，37和41检查它们诱导的Huh-7肝细胞系SREBP-1c的基因表达的能力和它们弱的部分激动剂。
• LXR AGONISTS AND USES THEREOF
  申请人：Martinez Eduardo J.

  公开号：US20170066791A1

  公开（公告）日：2017-03-09

  This invention features compounds that modulate the activity of liver X receptors, pharmaceutical compositions including the compounds of the invention, and methods of utilizing those compositions for modulating the activity of liver X receptors in the treatment of cancer.

  这项发明涉及调节肝X受体活性的化合物，包括该发明的化合物的药物组合物，以及利用这些组合物调节肝X受体活性治疗癌症的方法。
• SUBSTITUTED URACILS AS CHYMASE INHIBITORS
  申请人：Bayer Pharma Aktiengesellschaft

  公开号：US20160244415A1

  公开（公告）日：2016-08-25

  Substituted uracil derivatives of formula (I), processes for their preparation, their use alone or in combinations for the treatment and/or prophylaxis of diseases, and their use for preparing medicaments for the treatment and/or prophylaxis of diseases.

  公式（I）中的尿嘧啶衍生物，它们的制备方法，它们单独或组合用于治疗和/或预防疾病，以及它们用于制备治疗和/或预防疾病的药物。
• [EN] [1, 2, 3]TRIAZOLO [4, 5 -D] PYRIMIDINE DERIVATIVES AS AGONISTS OF THE CANNABINOID RECEPTOR 2 AGONISTS<br/>[FR] DÉRIVÉS DE [1, 2, 3]TRIAZOLO [4, 5 -D] PYRIMIDINE COMME AGONISTES DES RÉCEPTEURS AUX CANNABINOÏDES 2
  申请人：HOFFMANN LA ROCHE

  公开号：WO2013076182A1

  公开（公告）日：2013-05-30

  The invention relates to a compound of formula (I) wherein A and R to R 3 are defined as in the description and in the claims. The compound of formula (I) can be used as a medicament.

  这项发明涉及一种化合物，其化学式为（I），其中A和R到R3的定义如描述和索赔中所述。化合物的化学式（I）可用作药物。