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4-BROMO-2-(TRIFLUOROMETHYL)BENZONITRILE is an off-white crystalline compound that serves as an intermediate in the synthesis of various organic compounds and chemical processes.

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  • 191165-13-6 Structure
  • Basic information

    1. Product Name: 4-BROMO-2-(TRIFLUOROMETHYL)BENZONITRILE
    2. Synonyms: 4-BROMO-2-(TRIFLUOROMETHYL)BENZONITRILE;3-Bromo-6-cyanobenzotrifluoride;5-Bromo-2-cyanobenzotrifluoride;4-Bromo-2-(trifluoromethyl)benzonitrile ,98%;Benzonitrile, 4-broMo-2-(trifluoroMethyl)-;5-Bromo-2-cyanobenzotrifluoride, 4-Bromo-alpha,alpha,alpha-trifluoro-o-tolunitrile
    3. CAS NO:191165-13-6
    4. Molecular Formula: C8H3BrF3N
    5. Molecular Weight: 250.02
    6. EINECS: N/A
    7. Product Categories: Phenyls & Phenyl-Het;Phenyls & Phenyl-Het;Organic Building Blocks
    8. Mol File: 191165-13-6.mol
  • Chemical Properties

    1. Melting Point: 43-44℃
    2. Boiling Point: 240℃
    3. Flash Point: 99℃
    4. Appearance: White solid
    5. Density: 1.71
    6. Vapor Pressure: 0.04mmHg at 25°C
    7. Refractive Index: 1.517
    8. Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
    9. Solubility: Chloroform; Dichloromethane; Ethyl Acetate
    10. CAS DataBase Reference: 4-BROMO-2-(TRIFLUOROMETHYL)BENZONITRILE(CAS DataBase Reference)
    11. NIST Chemistry Reference: 4-BROMO-2-(TRIFLUOROMETHYL)BENZONITRILE(191165-13-6)
    12. EPA Substance Registry System: 4-BROMO-2-(TRIFLUOROMETHYL)BENZONITRILE(191165-13-6)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 191165-13-6(Hazardous Substances Data)

191165-13-6 Usage

Uses

Used in Organic Synthesis:
4-BROMO-2-(TRIFLUOROMETHYL)BENZONITRILE is used as an intermediate for the synthesis of 4-Bromo-2-(trifluoromethyl)phenylacetic Acid (B688526), which is a useful compound for further organic synthesis and other chemical processes. This intermediate plays a crucial role in the development of new molecules with potential applications in various industries.
Used in Pharmaceutical Industry:
In the pharmaceutical industry, 4-BROMO-2-(TRIFLUOROMETHYL)BENZONITRILE is used as a building block for the development of new drugs. Its unique chemical structure allows for the creation of novel compounds with potential therapeutic properties, contributing to the advancement of medical treatments.
Used in Chemical Research:
4-BROMO-2-(TRIFLUOROMETHYL)BENZONITRILE is also utilized in chemical research for studying the properties and reactions of various organic compounds. Its crystalline nature and reactivity make it an ideal candidate for exploring new reaction pathways and understanding the underlying mechanisms in chemical processes.

Check Digit Verification of cas no

The CAS Registry Mumber 191165-13-6 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,9,1,1,6 and 5 respectively; the second part has 2 digits, 1 and 3 respectively.
Calculate Digit Verification of CAS Registry Number 191165-13:
(8*1)+(7*9)+(6*1)+(5*1)+(4*6)+(3*5)+(2*1)+(1*3)=126
126 % 10 = 6
So 191165-13-6 is a valid CAS Registry Number.
InChI:InChI=1/C8H3BrF3N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H

191165-13-6SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 20, 2017

Revision Date: Aug 20, 2017

1.Identification

1.1 GHS Product identifier

Product name 4-Bromo-2-(trifluoromethyl)benzonitrile

1.2 Other means of identification

Product number -
Other names 5-Bromo-2-cyanobenzotrifluoride

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:191165-13-6 SDS

191165-13-6Downstream Products

191165-13-6Relevant articles and documents

One-Pot, Metal-Free Conversion of Anilines to Aryl Bromides and Iodides

Leas, Derek A.,Dong, Yuxiang,Vennerstrom, Jonathan L.,Stack, Douglas E.

supporting information, p. 2518 - 2521 (2017/05/24)

A metal-free synthesis of aryl bromides and iodides from anilines via halogen abstraction from bromotrichloromethane and diiodomethane is described. This one-pot reaction affords aryl halides from the corresponding anilines in moderate to excellent yields without isolation of diazonium salts. The transformation has short reaction times, a simple workup, and insensitivity to moisture and air and avoids excess halogenation. DFT calculations support a SRN1 mechanism. This method represents a convenient alternative to the classic Sandmeyer reaction.

Design and development of oxobenzimidazoles as novel androgen receptor antagonists

Elancheran,Saravanan,Choudhury, Bhaswati,Divakar,Kabilan,Ramanathan,Das, Babulal,Devi,Kotoky, Jibon

, p. 539 - 552 (2016/03/08)

Antiandrogens are a novel class of anticancer agents that inhibit cancer cell proliferation and induce apoptosis in various cell lines. To find the lead compound from the oxobenzimidazole derivatives, receptor-ligand docking studies were initially performed using Schr?dinger software. The best fit molecules were synthesized and characterized through IR, 1H-NMR, 13C-NMR and HRMS analyses. The structure of compound (9b) was further confirmed by single-crystal XRD analysis. The cell viability of the compounds was determined by MTT assay to find IC50 values against prostate cancer and breast cancer cell lines (PC-3, LNCaP, MCF-7 and MDA-MB-231). The ADME/T property studies were performed to rationalize the inhibitory properties of these compounds. It can be concluded from the study that 9b is the most active compound from the series against PC-3 and LNCaP cell lines.

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

Shi, Guangfa,Shao, Changdong,Pan, Shulei,Yu, Jingxun,Zhang, Yanghui

supporting information, p. 38 - 41 (2015/07/28)

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 C-H trifluoromethylation, but the generation of CF3· from TFA may prove useful in other contexts and could potentially be extended to other trifluoromethylation reactions. (Chemical Equation Presented).

Design, synthesis, and biological evaluation of 4-phenylpyrrole derivatives as novel androgen receptor antagonists

Yamamoto, Satoshi,Matsunaga, Nobuyuki,Hitaka, Takenori,Yamada, Masami,Hara, Takahito,Miyazaki, Junichi,Santou, Takashi,Kusaka, Masami,Yamaoka, Masuo,Kanzaki, Naoyuki,Furuya, Shuichi,Tasaka, Akihiro,Hamamura, Kazumasa,Ito, Mitsuhiro

experimental part, p. 422 - 434 (2012/03/08)

A series of 4-phenylpyrrole derivatives D were designed, synthesized, and evaluated for their potential as novel orally available androgen receptor antagonists therapeutically effective against castration-resistant prostate cancers. 4-Phenylpyrrole compou

SELECTIVE ANDROGEN RECEPTOR MODULATORS

-

Page/Page column 31-32, (2012/04/23)

This invention provides compounds of formula I, pharmaceutical compositions comprising a compound of formula I and a pharmaceutically acceptable excipient, methods of modulating the androgen receptor, methods of treating diseases beneficially treated by an androgen receptor modulator (e.g., sarcopenia, prostate cancer, contraception, type 2 diabetes related disorders or diseases, anemia, depression, and renal disease) and processes for making compounds and intermediates useful in the preparation of same.

ANDROGEN RECEPTOR MODULATING COMPOUNDS

-

Page/Page column 95-96, (2011/05/11)

Compounds of formula (I) wherein R1 to R16, A. B and E are as defined in the claims and pharmaceutically acceptable salts and esters thereof, are disclosed. The compounds of formula (I) possess utility as tissue-selective androgen receptor modulators (SARM) and are particularly useful as medicaments in the treatment of prostate cancer and other AR dependent conditions and diseases where AR antagonism is desired.

SELECTIVE ANDROGEN RECEPTOR MODULATORS, ANALOGS AND DERIVATIVES THEREOF AND USES THEREOF

-

Page/Page column 141; Sheet 7, (2008/06/13)

This invention provides new compounds and uses thereof in treating a variety of diseases or conditions in a subject, including,inter alia, prostate cancer, muscle wasting diseases and/or disorders or a bone-related diseases and/or disorders.

BIPHENYLOXYACETIC ACID DERIVATIVES FOR THE TREATMENT OF RESPIRATORY DISEASE

-

Page/Page column 41, (2008/06/13)

The invention relates to substituted phenoxyacetic acids of formula (I), where the variables are as defined in claim 1, as useful pharmaceutical compounds for treating respiratory disorders, pharmaceutical compositions containing them, and processes for their preparation.

N-arylpiperazine-1-carboxamide derivatives: A novel series of orally active nonsteroidal androgen receptor antagonists

Kinoyama, Isao,Taniguchi, Nobuaki,Kawaminami, Eiji,Nozawa, Eisuke,Koutoku, Hiroshi,Furutani, Takashi,Kudoh, Masafumi,Okada, Minoru

, p. 402 - 409 (2007/10/03)

A novel series of N-arylpiperazine-1-carboxamide derivatives was synthesized and their androgen receptor (AR) antagonist activities and in vivo antiandrogenic properties were evaluated. Reporter assays indicated that trans-2,5-dimethylpiperazine derivativ

Antiandrogenic biphenyls

-

, (2008/06/13)

Biphenyl derivatives are disclosed for use in the treatment of androgen-dependent diseases such as prostate cancer, benign prostatic hyperplasia, precicious puberty, polycystic ovarian syndrome, acne, hirsutism, seborrhea, androgenic alopecia and prematur

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