chempirical

2-Bromo-2-nitropropane

C3H6BrNO2CAS 5447-97-2167.99 g/mol

Open in Covalent MOL file
BrN+OO−
Alkyl halideNitro

Properties

Molecular formula
C3H6BrNO2
Molar mass
167.99 g/mol
Exact mass
166.9582 Da
Melting point
33–35 °C
Boiling point
153 °C
logP
1.39Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
5447-97-2
SMILES
CC(C)(Br)[N+](=O)[O-]
InChIKey
OADSZWXMXIWZSQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H6BrNO2/c1-3(2,4)5(6)7/h1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • Propane, 2-bromo-2-nitro-
  • NSC 17672

Work with 2-Bromo-2-nitropropane

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dmdnb3964-18-950 % similar 2-Methyl-2-nitropropane594-70-750 % similar 2-Chloro-2-nitropropane594-71-844 % similar 1,1-Dichloro-1-nitroethane594-72-944 % similar Bronopol52-51-739 % similar 2,2-Dibromo-2-nitroethanol69094-18-439 % similar 2-Methyl-2-nitro-1,3-propanediol77-49-639 % similar Chloropicrin76-06-238 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook