3-(2-Bromophenyl)propionic acid

C₉H₉BrO₂CAS 15115-58-9229.07 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₉H₉BrO₂
Molar mass: 229.07 g/mol
Exact mass: 227.9786 Da
logP: 2.47Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed95.6% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 45 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

15115-58-9

SMILES

C1=CC=C(C(=C1)CCC(=O)O)Br

InChIKey

AOACQJFIGWNQBC-UHFFFAOYSA-N

InChI

InChI=1S/C9H9BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)

Weigh it out

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

Work with 3-(2-Bromophenyl)propionic acid

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

2-Bromophenylacetic acid18698-97-068 % similar Melilotic acid495-78-364 % similar 3-(2-Fluorophenyl)propionic acid1643-26-162 % similar 3-(2-Chlorophenyl)propionic acid1643-28-362 % similar 3-(2-Methylphenyl)propionic acid22084-89-562 % similar 3-(1-Naphthyl)-propionic acid3243-42-360 % similar Phenylpropanoic acid501-52-058 % similar 3-(2-Methoxyphenyl)propionic acid6342-77-457 % 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-(4-Bromophenyl)propionic acid1643-30-7

Elsewhere

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