2-Bromo-3′-methoxyacetophenone

C9H9BrO2CAS 5000-65-7229.07 g/mol

Open in Covalent MOL file
OOBr
Alkyl halideEtherKetone

Properties

Molecular formula
C9H9BrO2
Molar mass
229.07 g/mol
Exact mass
227.9786 Da
Melting point
63–64.3 °C
logP
2.27Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P337+P317, P363, P403+P233, P405, P501

Identifiers

CAS number
5000-65-7
SMILES
COc1cccc(C(=O)CBr)c1
InChIKey
IOOHBIFQNQQUFI-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO2/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

15 names · show all
  • Ethanone, 2-bromo-1-(3-methoxyphenyl)-
  • Acetophenone, 2-bromo-3′-methoxy-
  • 2-Bromo-1-(3-methoxyphenyl)ethanone
  • α-Bromo-3′-methoxyacetophenone
  • m-Methoxyphenacyl bromide
  • 3-Methoxyphenacyl bromide
  • α-Bromo-m-methoxyacetophenone
  • 2-Bromo-m-methoxyacetophenone
  • m-(Bromoacetyl)anisole
  • ω-Bromo-3-methoxyacetophenone
  • NSC 405833
  • 2-Bromo-1-[3-(methyloxy)phenyl]ethanone
  • 2-Bromo-1-(3-methoxyphenyl-1-yl)ethanone
  • 2-Bromo-1-(3-methoxyphenyl)ethan-1-one
  • Bromomethyl 3-methoxyphenyl ketone

Work with 2-Bromo-3′-methoxyacetophenone

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

3′-Methoxypropiophenone37951-49-869 % similar 4-Methoxyphenacyl bromide2632-13-566 % similar 3-(3-Methoxyphenyl)-3-oxopropanenitrile21667-60-763 % similar 2-Bromo-1-(3,4-dimethoxyphenyl)ethanone1835-02-561 % similar 3-Bromophenacyl bromide18523-22-358 % similar 3-(3-Methoxy-phenyl)-3-oxo-propionic acid ethyl ester27834-99-758 % similar 2-Bromo-2',5'-dimethoxyacetophenone1204-21-357 % similar 2-Bromo-1-(2,4-dimethoxyphenyl)ethanone60965-26-657 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 3-bromo-4-methylbenzoate104901-43-1 2-(4-Bromophenyl)-1,3-dioxolane10602-01-4 Methyl 3-(bromomethyl)benzoate1129-28-8 Methyl 2-bromo-3-methylbenzoate131001-86-0 4-(Bromomethyl)phenylacetic acid13737-36-5 Methyl 4-bromo-3-methylbenzoate148547-19-7 Methyl 2-(3-bromophenyl)acetate150529-73-0 3-(2-Bromophenyl)propionic acid15115-58-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook