CAS 27139-97-5 2-Bromo-4-chloro-1-methylbenzene (HCID 609898)

Substructure search Find similar structures

Basic information

CAS: 27139-97-5
Standard SMILES: Cc1ccc(Cl)cc1Br
InChIKey: CSUUXPHPCXHYGY-UHFFFAOYSA-N
Molecular formula: C7H6BrCl
Average molar mass: 205.48 g/mol
Monoisotopic mass: 203.93413997

Overview

structure in first source

Names & identifiers

Preferred name: 2-Bromo-4-chloro-1-methylbenzene
IUPAC: 2-bromo-4-chloro-1-methylbenzene
English name: 2-Bromo-4-chlorotoluene
Molecular formula: C7H6BrCl
Molecular weight: 205.48

Names & synonyms

2-Bromo-4-chlorotoluene27139-97-52-Bromo-4-chloro-1-methylbenzeneDTXSID20346139RefChem:466506DTXCID60297212608-052-1MFCD00060650Benzene, 2-bromo-4-chloro-1-methyl-2-bromo-4-chloro-tolueneSCHEMBL1890102-bromo-4-chloro-methylbenzene

Show more names

2-Bromo-4-chlorotoluene >2-Bromo-4-chlorotoluene ,98%2-Benzyloxyphenylacetonitrile

2-Bromo-4-chloro-1-methylbenzene #AKOS005258015AS-194444-CHLORO-2-BROMOTOLUENEToluene, 2-bromo-4-chloro-p-Chlor(Brom)toluolAM828922-Bromo4-Chlorotoluene

Database identifiers

CAS: 27139-97-5
PubChem CID: 609898
DTXSID: DTXSID20346139
EC Number: 608-052-1
Nikkaji: J101.645H

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 94.9

Physicochemical properties

Melting point: 75 · 75-77°C
Boiling point: 112 °C · 112°C 20mm
Density: 1 · 1,54 g/cm3
refractive index: 1.572 · 1.5720-1.5760
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
Specific Gravity: 1.54 · 1.54
color: Colorless to Light yellow to Light orange
InChI: InChI=1S/C7H6BrCl/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3
InChIKey: CSUUXPHPCXHYGY-UHFFFAOYSA-N
SMILES: C1(C)=CC=C(Cl)C=C1Br
CAS DataBase Reference: 27139 · 27139-97-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

Safety data

hs_code: 29039990
risk_code: 36/37/38-51/53-22-36/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,N,Xn
safety_code: 26-36/37/39-61-37
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P280a-P305+P351+P338-P321-P332+P313-P337+P313-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses2-Bromo-4-chlorotoluene serves as a precursor for synthesizing 2-bromo-1-bromomethyl-4-chlorobenzene (also known as 2-bromo-4-chloro-benzyl bromide) via bromination with N-bromosuccinimide in the presence of azobisisobutyronitrile[3].