1-(3-Bromo-4-methylphenyl)ethan-1-one

C₉H₉BrOCAS 40180-80-1213.07 g/mol

Open in Covalent MOL file

Aryl halide Ketone

Properties

Molecular formula: C₉H₉BrO
Molar mass: 213.07 g/mol
Exact mass: 211.9837 Da
logP: 2.96Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Identifiers

CAS number

40180-80-1

SMILES

CC1=C(C=C(C=C1)C(=O)C)Br

InChIKey

PDJLFESXPVLVMR-UHFFFAOYSA-N

InChI

InChI=1S/C9H9BrO/c1-6-3-4-8(7(2)11)5-9(6)10/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

1 names

3'-Bromo-4'-methylacetophenone

Work with 1-(3-Bromo-4-methylphenyl)ethan-1-one

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

3,4-Dimethylacetophenone3637-01-267 % similar 1-(3-Bromo-4-fluorophenyl)ethanone1007-15-462 % similar 3-Bromo-4-methylbenzoic acid7697-26-962 % similar Methyl 3-bromo-4-methylbenzoate104901-43-158 % similar 1-(3-Bromo-4-methoxyphenyl)ethanone35310-75-958 % similar 1-(4-Bromo-3-fluorophenyl)ethan-1-one304445-49-657 % similar 1-(4-Methyl-3-nitrophenyl)ethanone5333-27-755 % similar 4-Fluoro-3-methylacetophenone369-32-454 % similar

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

Same formula

4′-Bromopropiophenone10342-83-3 1-(3-Bromophenyl)-1-propanone19829-31-3 α-Bromopropiophenone2114-00-3 1-(2-Bromophenyl)propan-2-one21906-31-0 1-(3-Bromophenyl)propan-2-one21906-32-1 2-Bromo-1-indanol5400-80-6 4-Methylphenacyl bromide619-41-0

Elsewhere

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