2-Bromocyclopentanone
Properties
- Molecular formula
- C5H7BrO
- Molar mass
- 163.01 g/mol
- Exact mass
- 161.9680 Da
- logP
- 1.50Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Hazards
Danger
- H302 Harmful if swallowed100% of notifiers
- H314 Causes severe skin burns and eye damage100% of notifiers
Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, P501
Identifiers
CAS number
21943-50-0SMILES
C1CC(C(=O)C1)BrInChIKey
KZBPPOPPFUDSOP-UHFFFAOYSA-NInChI
InChI=1S/C5H7BrO/c6-4-2-1-3-5(4)7/h4H,1-3H2Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.82 (t, J = 7.0 Hz, 1H), 2.81 (q, J = 7.0 Hz, 2H), 2.16 (t, J = 7.0 Hz, 2H), 2.00 (quint, J = 7.0 Hz, 2H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 210.2, 63.3, 36.8, 33.3, 21.8.[M + H]+
[M + H]+ Calcd for C5H8BrO 162.9753[M + Na]+
[M + Na]+ Calcd for C5H7BrNaO 184.9572[M − H]−
[M − H]− Calcd for C5H6BrO 160.9608Elemental analysis
Anal. Calcd for C5H7BrO: C, 36.84; H, 4.33.Weigh it out
Type any one amount. The others follow from the molar mass.
Work with 2-Bromocyclopentanone
Similar compounds
2-Bromocyclohexanone822-85-586 % similar
2-Methylcyclopentanone1120-72-546 % similar
2-Chlorocyclopentanone694-28-046 % similar
2-Cyclopentylcyclopentanone4884-24-644 % similar
2-Acetylcyclopentanone1670-46-841 % similar
2-Oxocyclopentanecarbonitrile2941-29-941 % similar
2-Methylcyclohexanone583-60-839 % similar
2-Chlorocyclohexanone822-87-739 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.