112299-62-4

Basic information

• Product Name: 1-Bromo-3-(bromomethyl)-2-methylBenzene
• Synonyms: 1-Bromo-3-(bromomethyl)-2-methylBenzene;1-Bromo-2-methyl-3-(bromomethyl)benzene;1-Bromo-3-(bromomethyl)-2-methylbenzene, alpha,3-Dibromo-o-xylene;3-Bromo-2-methylbenzyl bromide 97%;3-Bromo-2-methylbenzylbromide97%;3-Bromo-2-methylbenzyl bromide;Benzene, 1-bromo-3-(bromomethyl)-2-methyl-
• CAS NO: 112299-62-4
• Molecular Formula: C₈H₈Br₂
• Molecular Weight: 263.959
• Mol File: 112299-62-4.mol
• Article Data: 19

Chemical Properties

• Melting Point: 31-32℃
• Boiling Point: 279℃
• Flash Point: 139℃
• Appearance: /
• Density: 1.743
• Vapor Pressure: 0.007mmHg at 25°C
• Refractive Index: 1.595
• Storage Temp.: 2-8°C
• CAS DataBase Reference: 1-Bromo-3-(bromomethyl)-2-methylBenzene(CAS DataBase Reference)
• NIST Chemistry Reference: 1-Bromo-3-(bromomethyl)-2-methylBenzene(112299-62-4)
• EPA Substance Registry System: 1-Bromo-3-(bromomethyl)-2-methylBenzene(112299-62-4)

Safety Data

• Hazardous Substances Data: 112299-62-4(Hazardous Substances Data)

Usage

General Description

1-Bromo-3-(bromomethyl)-2-methylBenzene, also known as 1,3-dibromo-2-methylbenzene, is a chemical substance belonging to the class of organic compounds known as aromatic halides. Its molecular formula is C8H8Br2. 1-Bromo-3-(bromomethyl)-2-methylBenzene plays a significant role in various chemical reactions due to its two bromide atoms. Aromatic halides like this compound are commonly used in various industries, particularly in pharmacology, agrochemicals, dyes, and polymers, due to their potential to undergo several types of reactions. 1-Bromo-3-(bromomethyl)-2-methylBenzene, with its specific structural elements, may pose toxicity risks, and proper procedures should be followed for its handling and disposal. The information about its physical properties, safety measures, and comprehensive data including its reactiveness with various other compounds are usually provided by suppliers or can be found in material safety data sheets.

InChI:InChI=1/C8H8Br2/c1-6-7(5-9)3-2-4-8(6)10/h2-4H,5H2,1H3

Upstream product

• 99548-54-6 methyl 3-bromo-2-methylbenzoate 
• 576-23-8 2,3-dimethylbromobenzene 
• 83647-40-9 3-bromo-2-methylbenzaldehyde 
• 69321-60-4 2,6-dibromotoluene 
• 76006-33-2 3-bromo-2-methylbenzoic acid 
• 103038-43-3 3-bromo-2-methyl-benzoic acid ethyl ester 
• 52780-15-1 3'-bromo-2'-methylbenzonitrile 
• 83647-43-2 3-bromo-2-methylbenzyl alcohol 

Downstream Products

• 903557-46-0 C₁₄H₁₉BrO₂ 
• 1245751-11-4 1-bromo-2-methyl-3-(3-methyl-butyl)-benzene 
• 1422528-61-7 1-(azidomethyl)-3-bromo-2-methylbenzene 

Relevant articles and documents

Addition of Fluorine and a Late-Stage Functionalization (LSF) of the Oral SERD AZD9833

Herein we describe our efforts using a late stage functionalization together with more traditional synthetic approaches to generate fluorinated analogues of the clinical candidate AZD9833. The effects of the addition of fluorine on the lipophilicity, permeability, and metabolism are discussed. Many of these changes were tolerated in terms of pharmacology and resulted in high quality molecules which reached advanced stages of profiling in the testing cascade.

SUBSTITUTED 1,1'-BIPHENYL COMPOUNDS AND METHODS USING SAME

The present invention includes substituted 1,1'-biphenyl compounds, analogues thereof, and compositions comprising the same. In one aspect, the compounds contemplated in the invention can be used to treat, ameliorate, or prevent hepatitis B virus (HBV) and/or hepatitis D virus (HDV) infections in a patient. In another aspect, the compounds contemplated in the invention can be used to treat, ameliorate, and/or prevent cancer in a patient.

Structure Elucidation Using Gas Chromatography-Infrared Spectroscopy/Mass Spectrometry Supported by Quantum Chemical IR Spectrum Simulations

An improved strategy for compound identification incorporating gas chromatography hyphenated with Fourier transform infrared spectroscopy and mass spectroscopy (GC-FTIR/MS) is reported. (Over)reliance on MS may lead either to ambiguous identity or to incorrect identification of a compound. However, the MS result is useful to provide a cohort of possible compounds. The IR result for each tentative compound match was then simulated using molecular modeling, to provide functional group and isomer differentiation information, and then compared with the experimental FTIR result, offering identification based on both MS and IR. Several basis sets were evaluated for IR simulations; Def2-TZVPP was a suitable basis set and correlated well with experimental data. The approach was applied to industrial applications, confirming the isomers of 2,3-bis(thiosulfanyl)-but-2-enedinitrile, bromination products of 1-bromo-2,3-dimethylbenzene, and autoxidative degradation of phenyl-di-tert-butylphosphine.