CAS 63860-31-1 2-Bromo-4-chloro-1-nitrobenzene (HCID 9856124)

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Basic information

CAS: 63860-31-1
Standard SMILES: O=[N+]([O-])c1ccc(Cl)cc1Br
InChIKey: VFMAPIFSXMBTQP-UHFFFAOYSA-N
Molecular formula: C6H3BrClNO2
Average molar mass: 236.45 g/mol
Monoisotopic mass: 234.90356812

Names & identifiers

Preferred name: 2-Bromo-4-chloro-1-nitrobenzene
IUPAC: 2-bromo-4-chloro-1-nitrobenzene
English name: 2-Bromo-4-chloro-1-nitro-benzene
Molecular formula: C6H3BrClNO2
Molecular weight: 236.45

Names & synonyms

2-bromo-4-chloro-1-nitrobenzene63860-31-1DTXSID50431860RefChem:257175DTXCID40382690963-826-92-bromo-4-chloro-1-nitro-benzene2-Bromo-4-chloronitrobenzeneMFCD08437614Benzene, 2-bromo-4-chloro-1-nitro-1-bromo-5-chloro-2-nitrobenzene2-Brom-4-chlornitrobenzol

Show more names

2-Bromo-4-chloro-1-nitrobenzene 97%

SCHEMBL15118472-bromo-4-chloro-1 nitrobenzeSCHEMBL294734182-bromo-4-chloro-1 nitrobenzeneVFMAPIFSXMBTQP-UHFFFAOYSA-NAKOS015835262CS-W019312DS-0899

Database identifiers

CAS: 63860-31-1
PubChem CID: 9856124
DTXSID: DTXSID50431860
EC Number: 963-826-9
Nikkaji: J29.534E

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 161

Physicochemical properties

Melting point: 49 · 49-50℃
Boiling point: 253 ℃ · 253℃
Density: 1.827 · 1.827
Flash point: 107 ℃ · 107℃
storage temp.: Sealed in dry,Room Temperature
Appearance: Light yellow to yellow Solid
InChI: InChI=1S/C6H3BrClNO2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H
InChIKey: VFMAPIFSXMBTQP-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)=CC=C(Cl)C=C1Br
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2902900000 · 2902900000

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.