CAS 56961-77-4 1-Bromo-2,3-dichlorobenzene (HCID 42066)

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Basic information

CAS: 56961-77-4
Standard SMILES: Clc1cccc(Br)c1Cl
InChIKey: HVKCZUVMQPUWSX-UHFFFAOYSA-N
Molecular formula: C6H3BrCl2
Average molar mass: 225.89 g/mol
Monoisotopic mass: 223.87951756

Names & identifiers

Preferred name: 1-Bromo-2,3-dichlorobenzene
IUPAC: 1-bromo-2,3-dichlorobenzene
English name: 1-Bromo-2,3-dichlorobenzene
Molecular formula: C6H3BrCl2
Molecular weight: 225.9

Names & synonyms

1-BROMO-2,3-DICHLOROBENZENE56961-77-4EINECS 260-476-2DTXSID00205533RefChem:430173DTXCID30128024260-476-22,3-DICHLOROBROMOBENZENEBenzene, 1-bromo-2,3-dichloro-Benzene, bromodichloro-MFCD000005362,3-DICHLORO-1-BROMOBENZENE

Show more names

1-Bromo-2,3-dichL1-Bromo-2,3-dichloro1,2-Dichloro-3-bromobenzene1-Bromo-2,2-dichlorobenzene1-BROMO-2,3-DICHLOROBENZENE 98%

1-bromo-2,3-dichloro-benzene2,3-Dichlorophenyl bromideSCHEMBL2210961-Bromo-2,3-dichlorobenzene, 98%AKOS000121083CS-W010435AC-26066PS-10244

Database identifiers

CAS: 56961-77-4
PubChem CID: 42066
DTXSID: DTXSID00205533
UNII: PH6UG2P55N
EC Number: 260-476-2
Nikkaji: J31.739J

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 97.1

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point: 58 · 58-61 °C(lit.)
Boiling point: 243 °C765 · 243 °C765 mm Hg(lit.)
Density: 1.6351 · 1.6351 (rough estimate)
refractive index: 1.57 · 1.5700 (estimate)
Flash point: 243 °C · 243°C
storage temp.: 2 · 2-8°C
form: powder to crystal
color: White to Light yellow to Light orange
Water Solubility: insoluble
BRN: 2246806 · 2246806
InChIKey: HVKCZUVMQPUWSX-UHFFFAOYSA-N
CAS DataBase Reference: 56961 · 56961-77-4(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (38.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 76 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (38.2%)

Safety data

wgk: 3
hs_code: 29039990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39-28A-24/25
Hazard statements: H315-H319-H335
Precautionary statements: P280a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338

Chemistry & industry

Applications

Uses1-Bromo-2,3-dichlorobenzene is a reagent used in the preparation of selective nonpeptidic inhibitors of striatal-enriched protein tryosine phosphatase.