chempirical

2-Bromocyclohexanone

C6H9BrOCAS 822-85-5177.04 g/mol

Open in Covalent MOL file
OBr
Alkyl halideKetone

Properties

Molecular formula
C6H9BrO
Molar mass
177.04 g/mol
Exact mass
175.9837 Da
Density
1.35 g/mL (at 25 °C)
Boiling point
89–90 °C (at 14 Torr)
logP
1.89Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Identifiers

CAS number
822-85-5
SMILES
O=C1CCCCC1Br
InChIKey
KDXYEWRAWRZXFT-UHFFFAOYSA-N
InChI
InChI=1S/C6H9BrO/c7-5-3-1-2-4-6(5)8/h5H,1-4H2

Weigh it out

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

Names and synonyms

6 names
  • Cyclohexanone, 2-bromo-
  • Cyclohexanone, 2-bromo-, (±)-
  • α-Bromocyclohexanone
  • 2-Bromo-1-cyclohexanone
  • α-Monobromocyclohexanone
  • (±)-2-Bromo-1-cyclohexanone

Work with 2-Bromocyclohexanone

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Methylcyclohexanone583-60-848 % similar 2-Cyclohexylcyclohexanone90-42-646 % similar 2-tert-Butylcyclohexanone1728-46-743 % similar 2-Acetylcyclohexanone874-23-743 % similar 2-Cyclopentylcyclopentanone4884-24-643 % similar Cyclohexenylcyclohexanone1502-22-341 % similar 2-Bromooctanoyl bromide106265-08-139 % similar 2-Phenylcyclohexanone1444-65-139 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook