2-(4-Bromomethyl)phenylpropionic acid

C₁₀H₁₁BrO₂CAS 111128-12-2243.10 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₁₀H₁₁BrO₂
Molar mass: 243.10 g/mol
Exact mass: 241.9942 Da
logP: 2.77Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 3

Hazards

Danger

H314 Causes severe skin burns and eye damage97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number

111128-12-2

SMILES

CC(C1=CC=C(C=C1)CBr)C(=O)O

InChIKey

QQXBRVQJMKBAOZ-UHFFFAOYSA-N

InChI

InChI=1S/C10H11BrO2/c1-7(10(12)13)9-4-2-8(6-11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)

Weigh it out

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

Names and synonyms

1 names

2-(4-(Bromomethyl)phenyl)propionic Acid

Work with 2-(4-Bromomethyl)phenylpropionic 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

Ibuprofen15687-27-167 % similar (+)-Ibuprofen51146-56-667 % similar (-)-Ibuprofen51146-57-767 % similar Ibuprofen58560-75-167 % similar 2-(4-Hydroxyphenyl)propionic acid938-96-562 % similar 2-(4-Tolyl)propanoic acid938-94-360 % similar 2-Phenylpropionic acid492-37-559 % similar (+)-2-Phenylpropionic acid7782-24-359 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 4-(2-bromoethyl)benzoate136333-97-6 Ethyl 2-(4-bromophenyl)acetate14062-25-0 Ethyl 4-bromo-3-methylbenzoate160313-69-9 Ethyl 4-(bromomethyl)benzoate26496-94-6 Ethyl α-bromobenzeneacetate2882-19-1 2-(4-Bromophenyl)-2-methylpropanoic acid32454-35-6 4-(4-Bromophenyl)butanoic acid35656-89-4 Methyl 3-(2-bromophenyl)propanoate66191-86-4

Elsewhere

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