4-(Bromomethyl)phenylacetic acid

C₉H₉BrO₂CAS 13737-36-5229.07 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₉H₉BrO₂
Molar mass: 229.07 g/mol
Exact mass: 227.9786 Da
Melting point: 180 °C
logP: 2.21Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 3

Hazards

Danger

H315 Causes skin irritation90% of notifiers
H319 Causes serious eye irritation90% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled82% of notifiers
H335 May cause respiratory irritation88% of notifiers

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P271, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

13737-36-5

SMILES

O=C(O)Cc1ccc(CBr)cc1

InChIKey

WCOCCXZFEJGHTC-UHFFFAOYSA-N

InChI

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

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

Names and synonyms

5 names

Benzeneacetic acid, 4-(bromomethyl)-
Acetic acid, (α-bromo-p-tolyl)-
4-(Bromomethyl)benzeneacetic acid
p-(Bromomethyl)phenylacetic acid
2-[4-(Bromomethyl)phenyl]acetic acid

Work with 4-(Bromomethyl)phenylacetic 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

1,4-Benzenediacetic acid7325-46-475 % similar 4-Bromophenylacetic acid1878-68-866 % similar 4-Hydroxyphenylacetic acid156-38-762 % similar 4-(Hydroxymethyl)phenylacetic acid73401-74-862 % similar Phenylacetic acid103-82-261 % similar 4-Aminophenylacetic acid1197-55-360 % similar 4-Iodophenylacetic acid1798-06-760 % similar (4-Chlorophenyl)acetic acid1878-66-660 % 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 Methyl 4-bromo-3-methylbenzoate148547-19-7 Methyl 2-(3-bromophenyl)acetate150529-73-0 3-(2-Bromophenyl)propionic acid15115-58-9 3-(4-Bromophenyl)propionic acid1643-30-7

Elsewhere

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