CAS 593-95-3 Carbonyl bromide (HCID 79057)

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Basic information

CAS: 593-95-3
Standard SMILES: O=C(Br)Br
InChIKey: MOIPGXQKZSZOQX-UHFFFAOYSA-N
Molecular formula: CBr2O
Average molar mass: 187.82 g/mol
Monoisotopic mass: 185.83158882

Names & identifiers

Preferred name: Carbonyl bromide
IUPAC: carbonyl dibromide
English name: Carbonyl Bromide
Molecular formula: CBr2O
Molecular weight: 187.82

Names & synonyms

Carbonyl dibromideCarbonyl bromideCarbonic dibromideBromophosgeneUNII-MNU12QTS1IMNU12QTS1IDIBROMOCARBONYLDTXSID20208041CARBON OXYBROMIDE (COBR2)RefChem:123635DTXCID40130532bromoketone

Show more names

Carbonic dibromide (9CI)Bromoformic acid bromide

593-95-3bromo ketonebromo-ketoneSCHEMBL122037MOIPGXQKZSZOQX-UHFFFAOYSA-NQ4115352

Database identifiers

CAS: 593-95-3
PubChem CID: 79057
DTXSID: DTXSID20208041
UNII: MNU12QTS1I
Nikkaji: J462F

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 4
Formal charge: 0
Complexity: 29

Experimental & physicochemical properties

SpringerMaterials PropertiesSchoenflies notation

Physicochemical properties

Melting point: 65 ℃ · 65℃ [COT88]
Boiling point: 64.5 °C · 64.5°C
Density: 2.5 · 2.500
refractive index: 1.561 · 1.5610 (estimate)
solubility: 2 O · reacts with H2O
form: colorless liquid
color: colorless
Water Solubility: 2 O · hydrolyzes in H2O to form CO2 and HBr [COT88]
Specific Heat Capacity: 0.33 J/ · Cp(gas): 0.33 J/(g·K), at 25℃
Henry's Law Constant: 2.1 · 2.1×10-1 mol/(m3Pa) at 25℃, Krysztofiak et al. (2012)
FDA UNII: 12 QTS1I · MNU12QTS1I