4-Bromo-2-nitrobenzoyl chloride

HCID 18919880CAS 112734-21-1

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Basic information

Standard SMILES: O=C(Cl)c1ccc(Br)cc1[N+](=O)[O-]
InChIKey: NTHPXJQLZIGPLM-UHFFFAOYSA-N
Molecular formula: C7H3BrClNO3
Average molar mass: 264.46 g/mol
Monoisotopic mass: 262.89848274

Names & identifiers

Preferred name: 4-Bromo-2-nitrobenzoyl chloride
IUPAC: 4-bromo-2-nitrobenzoyl chloride
English name: 4-Bromo-2-nitrobenzoyl chloride
Molecular formula: C7H3BrClNO3
Molecular weight: 264.46

Names & synonyms

4-bromo-2-nitrobenzoyl chloride112734-21-1Benzoyl chloride, 4-bromo-2-nitro-MFCD120252894-bromo-2-nitro-benzoyl chloride4-bromo-2-nitrobenzoylchlorideSCHEMBL3911021DTXSID00596478NTHPXJQLZIGPLM-UHFFFAOYSA-NAKOS025128642BS-14391DB-218776

Show more names

C71419

Database identifiers

CAS: 112734-21-1
PubChem CID: 18919880
DTXSID: DTXSID00596478

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 62.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 230

Physicochemical properties

Boiling point: 331.3 · 331.3±22.0 °C(Predicted)
Density: 1.838 · 1.838±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H312-H314-H332
Precautionary statements: 260 · P260-P261-P264-P270-P271-P280-P301+P312-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P312-P321-P322-P330-P363-P405-P501

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS05,GHS07
Hazard statements: H302-H312-H314-H332
Precautionary statements: P260-P261-P264-P270-P271-P280-P301+P312-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P312-P321-P322-P330-P363-P405-P501