CAS 113732-62-0 2-Bromo-1-(2,5-dimethyloxazol-4-yl)ethanone (HCID 14076232)

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Basic information

CAS: 113732-62-0
Standard SMILES: Cc1nc(C(=O)CBr)c(C)o1
InChIKey: QTGWJHMRJZSAND-UHFFFAOYSA-N
Molecular formula: C7H8BrNO2
Average molar mass: 218.05 g/mol
Monoisotopic mass: 216.9738406

Names & identifiers

Preferred name: 2-Bromo-1-(2,5-dimethyloxazol-4-yl)ethanone
IUPAC: 2-bromo-1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanone
English name: 2-bromo-1-(2,5-dimethyl-4-oxazolyl)
Molecular formula: C7H8BrNO2
Molecular weight: 218.05

Names & synonyms

113732-62-02-Bromo-1-(2,5-dimethyloxazol-4-yl)ethanone2-bromo-1-(2,5-dimethyl-1,3-oxazol-4-yl)ethanoneMFCD116565822-bromo-1-(2,5-dimethyloxazol-4-yl)ethan-1-oneEthanone, 2-bromo-1-(2,5-dimethyl-4-oxazolyl)-2,5-Dimethyl-4-bromoacetyl-oxazole2-bromo-1-(2,5-dimethyl-4-oxazolyl)2-Bromo-1-(2,5-dimethyl-oxazol-4-yl)-ethanoneSCHEMBL88807792-BROMO-1-(2,5-DIMETHYL-4-OXAZOLYL) ETHANONEDTXSID60555526

Show more names

QTGWJHMRJZSAND-UHFFFAOYSA-NAKOS015911278DB-050001H411742-Bromo-1-(2,5-dimethyl-1,3-oxazol-4-yl)ethan-1-oneEthanone, 2-bromo-1-(2,5-dimethyl-4-oxazolyl)- (9CI)

Database identifiers

CAS: 113732-62-0
PubChem CID: 14076232
DTXSID: DTXSID60555526

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 43.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 163

Physicochemical properties

Melting point: 175 · 175-176 °C
Boiling point: 257.9 · 257.9±25.0 °C(Predicted)
Density: 1.527 · 1.527±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -0.5 · -0.50±0.10(Predicted)
Symbol(GHS): 6 · GHS06,GHS08
Signal word: Danger
Hazard statements: 301 · H301-H311-H331-H341
Precautionary statements: 201 · P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS06,GHS08
Hazard statements: H301-H311-H331-H341
Precautionary statements: P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501