3-(3-Bromophenyl)propionic acid

C₉H₉BrO₂CAS 42287-90-1229.07 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
Melting point: 74 °C
logP: 2.47Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed88.9% of notifiers
H315 Causes skin irritation11.1% of notifiers
H319 Causes serious eye irritation97.8% of notifiers
H335 May cause respiratory irritation11.1% 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

42287-90-1

SMILES

O=C(O)CCc1cccc(Br)c1

InChIKey

DWKWMFSWLCIMKI-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

4 names

Benzenepropanoic acid, 3-bromo-
3-Bromobenzenepropanoic acid
m-Bromohydrocinnamic acid
3-(3-Bromophenyl)propanoic acid

Work with 3-(3-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

3-Bromophenylacetic acid1878-67-771 % similar 3-(4-Bromophenyl)propionic acid1643-30-767 % similar 3-(3-Aminophenyl)propionic acid1664-54-664 % similar 3-(3-Chlorophenyl)propanoic acid21640-48-264 % similar 3-(3-Fluorophenyl)propionic acid458-45-764 % similar 3-(3'-Hydroxyphenyl)propionic acid621-54-564 % similar Phenylpropanoic acid501-52-063 % similar 3-(3-Methylphenyl)propionic acid3751-48-262 % 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

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