4-溴-3-氯三氟甲苯 | 402-04-0

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟甲苯系列
• 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-溴-3-氯三氟甲苯
• 中文别名: 4-三氟甲基-2-氯溴苯；3-氯-4-溴三氟甲苯；4-溴-3-氯苯并三氟甲苯
• 英文名称: 1-bromo-2-chloro-4-(trifluoromethyl)benzene
• 英文别名: 4-Bromo-3-chlorobenzotrifluoride
• CAS: 402-04-0
• 化学式: C₇H₃BrClF₃
• 分子量: 259.453
• InChiKey: RVTIHGGJJMXISV-UHFFFAOYSA-N

物化性质

• 熔点：
  -25.0--22.8 °C
• 沸点：
  193-194 °C(Press: 740 Torr)
• 密度：
  1.717±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2903999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
4-Bromo-3-chlorobenzotrifluoride
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
4-Bromo-3-chlorobenzotrifluoride
Ingredient name:
CAS number: 402-04-0

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

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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.

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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: C7H3BrClF3
Molecular weight: 259.5

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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
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

制备方法与用途

4-三氟甲基-2-氯溴苯是一种医药中间体，可用于制备吡啶和嘧啶甲酸酯类除草剂，主要用于控制对多种除草剂、不同化学类别及作用机制具有抗性和耐受性的杂草。常见的这类杂草包括但不限于多种除草剂生物型。

反应信息

• 作为反应物：
  描述：

  4-溴-3-氯三氟甲苯 在 三乙基硅烷 、 氯磺酸 、 tris-(dibenzylideneacetone)dipalladium(0) 、 正丁基锂 、 氯化亚砜 、 lithium hydroxide monohydrate 、 双氧水 、 异丙基氯化镁 、 palladium diacetate 、 三乙胺 、 N,N-二异丙基乙胺 、 N,N-二甲基甲酰胺 、 三(邻甲基苯基)磷 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 、 三氟乙酸 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 水 、 乙腈 为溶剂， 反应 28.0h， 生成 (S)-benzyl(1-(2-chloro-4-(trifluoromethyl)phenyl)-2,3-dihydro-1H-inden-5-yl)sulfane
  参考文献：
  名称：

  [EN] INDANYL COMPOUNDS AS VOLTAGE GATED SODIUM CHANNEL MODULATORS
  [FR] COMPOSÉS INDANYLE UTILISÉS EN TANT QUE MODULATEURS DE CANAUX SODIQUES DÉPENDANT DE LA TENSION

  摘要：

  这项发明涉及吲哚基化合物，其药用可接受的盐，以及用于制备它们的方法和包含它们的药物组合物，用于治疗、管理和/或减轻与电压门控钠通道（VGSC）相关的疾病、紊乱、综合征或病况的严重程度。更具体地，本发明提供具有式（I）结构的化合物。

  公开号：

  WO2018163077A1
• 作为产物：
  描述：

  间氯三氟甲苯 在 氯化锑(V) 、 溴 作用下， 生成 4-溴-3-氯三氟甲苯
  参考文献：
  名称：

  Bromination of Trifluoromethylbenzenes

  摘要：

  DOI：

  10.1021/ja01160a063

文献信息

• [EN] PYRIDINE AND PYRIMIDINE CARBOXYLATE HERBICIDES AND METHODS OF USE THEREOF<br/>[FR] HERBICIDES CARBOXYLATES DE PYRIDINE ET DE PYRIMIDINE ET LEURS PROCÉDÉS D'UTILISATION
  申请人：DOW AGROSCIENCES LLC

  公开号：WO2019084353A1

  公开（公告）日：2019-05-02

  Provided herein are pyridine and pyrimidine carboxylates and their derivatives, and compositions and methods of use thereof as herbicides.

  本文提供吡啶和嘧啶羧酸盐及其衍生物，以及它们作为除草剂的组合物和使用方法。
• [EN] COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS FOR USE IN TREATING INFLAMMATORY DISEASES<br/>[FR] COMPOSÉS, COMPOSITION PHARMACEUTIQUE ET MÉTHODES À UTILISER DANS LE TRAITEMENT DE MALADIES INFLAMMATOIRES
  申请人：EUROSCREEN SA

  公开号：WO2015078949A1

  公开（公告）日：2015-06-04

  The present invention is directed to compounds of formula (I), useful in treating and/or preventing inflammatory diseases.

  本发明涉及一种化合物，其化学式为(I)，用于治疗和/或预防炎症性疾病。
• NOVEL COMPOUNDS
  申请人：FARNABY William

  公开号：US20130052281A1

  公开（公告）日：2013-02-28

  The present invention provides compounds of formula (I) and pharmaceutically acceptable salts thereof, wherein R 1 and R 2 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，以及它们的制备方法、含有它们的药物组合物以及它们在治疗中的用途。
• [EN] SULFONAMIDE COMPOUNDS AS VOLTAGE-GATED SODIUM CHANNEL MODULATORS<br/>[FR] COMPOSÉS DE SULFONAMIDE À TITRE DE MODULATEURS DES CANAUX SODIQUES VOLTAGE-DÉPENDANTS
  申请人：LUPIN LTD

  公开号：WO2017037682A1

  公开（公告）日：2017-03-09

  The present invention relates to sulfonamide compounds Formula (I) wherein the substituents are as described herein, and their use in a medicine for the treatment of diseases, disorders associated with the inhibition of Voltage-gated sodium channels (VGSC) particularly NaV1.7. It further relates to the compounds herein and their pharmaceutically acceptable salts thereof, pharmaceutical compositions thereof useful in treating diseases, disorders, syndromes and/or conditions associated with the inhibition of Voltage-gated sodium channels (VGSC) particularly NaV1.7. The invention also relates to process for the preparation of the compounds of the invention. (I)

  本发明涉及磺胺基化合物Formula (I)，其中取代基如本文所述，并其在治疗与抑制电压门控钠通道(VGSC)特别是NaV1.7相关的疾病、疾病和障碍中的用途。它进一步涉及本文中的化合物及其药学上可接受的盐，以及用于治疗与抑制电压门控钠通道(VGSC)特别是NaV1.7相关的疾病、疾病、综合症和/或症状的药物组合物。该发明还涉及制备本发明化合物的方法。(I)
• Discovery of Potent, Selective, and State-Dependent Na_V1.7 Inhibitors with Robust Oral Efficacy in Pain Models: Structure–Activity Relationship and Optimization of Chroman and Indane Aryl Sulfonamides
  作者：Vidya Ramdas、Rashmi Talwar、Vijay Kanoje、Rajesh M. Loriya、Moloy Banerjee、Pradeep Patil、Advait Arun Joshi、Laxmikant Datrange、Amit Kumar Das、Deepak Sahebrao Walke、Vaibhav Kalhapure、Talha Khan、Ganesh Gote、Usha Dhayagude、Shreyas Deshpande、Javed Shaikh、Ganesh Chaure、Ravindra R. Pal、Santosh Parkale、Sachin Suravase、Smita Bhoskar、Rajesh V. Gupta、Anil Kalia、Rajesh Yeshodharan、Mahammad Azhar、Jagadeesh Daler、Vinod Mali、Geetika Sharma、Amitesh Kishore、Rupali Vyawahare、Gautam Agarwal、Himani Pareek、Sagar Budhe、Arun Nayak、Dnyaneshwar Warude、Praveen Kumar Gupta、Parag Joshi、Sneha Joshi、Sagar Darekar、Dilip Pandey、Akshaya Wagh、Prashant B. Nigade、Maneesh Mehta、Vinod Patil、Dipak Modi、Shashikant Pawar、Mahip Verma、Minakshi Singh、Sudipto Das、Jayasagar Gundu、Kumar Nemmani、Mark G. Bock、Sharad Sharma、Dhananjay Bakhle、Rajender Kumar Kamboj、Venkata P. Palle

  DOI：10.1021/acs.jmedchem.0c00361

  日期：2020.6.11

  Voltage-gated sodium channel NaV1.7 is a genetically validated target for pain. Identification of NaV1.7 inhibitors with all of the desired properties to develop as an oral therapeutic for pain has been a major challenge. Herein, we report systematic structure–activity relationship (SAR) studies carried out to identify novel sulfonamide derivatives as potent, selective, and state-dependent NaV1.7 inhibitors

  电压门控钠通道Na V 1.7是经遗传验证的疼痛靶标。鉴定具有所有所需特性的Na V 1.7抑制剂以开发为口服疼痛治疗剂一直是一项重大挑战。在这里，我们报告进行系统的结构-活性关系（SAR）研究，以鉴定新型磺酰胺衍生物作为强效，选择性和状态依赖性Na V 1.7疼痛抑制剂。从苯并恶嗪跃迁至苯并二氢吡喃和茚满双环体系，然后在磺酰胺上用噻唑置换，导致铅分子的溶解度，对Na V 1.5的选择性和对CYP2C9的抑制均得到显着改善。引线分子13，29，32，43，和51显示出在不同的物种和藜芦健壮功效和在小鼠福尔马林诱导的炎性疼痛模型的有利的药代动力学（PK）曲线。化合物51还显示出对CCI诱导的神经性疼痛模型的显着影响。51的图谱表明它有潜力进一步评估其作为疼痛的治疗剂。