1-(3-Bromophenyl)propan-2-one

C₉H₉BrOCAS 21906-32-1213.07 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: 2.58Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

21906-32-1

SMILES

CC(=O)CC1=CC(=CC=C1)Br

InChIKey

FQIZFAJMBXZVOL-UHFFFAOYSA-N

InChI

InChI=1S/C9H9BrO/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6H,5H2,1H3

Weigh it out

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

Names and synonyms

1 names

3-Bromophenylacetone

Work with 1-(3-Bromophenyl)propan-2-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

1-(3-Chlorophenyl)propan-2-one14123-60-562 % similar 3-Fluorophenylacetone1737-19-562 % similar 3-Bromophenylacetic acid1878-67-760 % similar Methyl 2-(3-bromophenyl)acetate150529-73-059 % similar Phenylacetone103-79-758 % similar 3′-Methoxyphenyl-2-propanone3027-13-257 % similar 1-[3-(Trifluoromethyl)phenyl]-2-propanone21906-39-855 % similar 1-Bromo-3-ethylbenzene2725-82-852 % 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-Bromo-4-methylphenyl)ethan-1-one40180-80-1 2-Bromo-1-indanol5400-80-6 1-(4-Bromophenyl)propan-2-one6186-22-7 2-Bromo-4'-methylacetophenone619-41-0

Elsewhere

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