chempirical

3′-Bromoacetophenone

C8H7BrOCAS 2142-63-4199.05 g/mol

Open in Covalent MOL file
OBr
Aryl halideKetone

Properties

Molecular formula
C8H7BrO
Molar mass
199.05 g/mol
Exact mass
197.9680 Da
Melting point
7.5 °C
Boiling point
133 °C
logP
2.65Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 57 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
2142-63-4
SMILES
CC(=O)c1cccc(Br)c1
InChIKey
JYAQYXOVOHJRCS-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3

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Names and synonyms

13 names · show all
  • 3'-Bromoacetophenone
  • 3-Bromoacetophenone
  • Ethanone, 1-(3-bromophenyl)-
  • Acetophenone, 3′-bromo-
  • 1-(3-Bromophenyl)ethanone
  • m-Bromoacetophenone
  • m-Bromophenyl methyl ketone
  • 1-Acetyl-3-bromobenzene
  • NSC 46620
  • 3-Acetyl-1-bromobenzene
  • 3-Bromophenyl methyl ketone
  • Methyl 3-bromophenyl ketone
  • 1-(3-Bromophenyl)ethan-1-one

Reactions

Work with 3′-Bromoacetophenone

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

1,3-Diacetylbenzene6781-42-672 % similar 1-(3,5-Dibromophenyl)ethanone14401-73-163 % similar P-Bromoacetophenone99-90-161 % similar 3′-Fluoroacetophenone455-36-760 % similar 3′-Methylacetophenone585-74-060 % similar 1-(3-Chlorophenyl)ethanone99-02-560 % similar 3-Hydroxyacetophenone121-71-158 % similar 3-Iodoacetophenone14452-30-358 % similar

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

Same formula

2′-Bromoacetophenone2142-69-0 4-Bromo-2-methylbenzaldehyde24078-12-4 3-Bromo-4-methyl benzaldehyde36276-24-1 4-(Bromomethyl)benzaldehyde51359-78-5 5-Bromo-2,3-dihydro-1-benzofuran66826-78-6 Phenacyl bromide70-11-1 3-(Bromomethyl)benzaldehyde82072-23-9 2-Bromo-4-methylbenzaldehyde824-54-4

Elsewhere

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