4-(2-Bromoethyl)benzoic acid

C₉H₉BrO₂CAS 52062-92-7229.07 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: 209–210 °C
logP: 2.32Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 3

Identifiers

CAS number

52062-92-7

SMILES

O=C(O)c1ccc(CCBr)cc1

InChIKey

BKMRWJWLBHHGCF-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

4 names

Benzoic acid, 4-(2-bromoethyl)-
Benzoic acid, p-(2-bromoethyl)-
p-(2-Bromoethyl)benzoic acid
2-[4-Carboxyphenyl]ethyl bromide

Work with 4-(2-Bromoethyl)benzoic 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

4-(Bromomethyl)benzoic acid6232-88-869 % similar 4-Propylbenzoic acid2438-05-361 % similar Terephthalic acid100-21-060 % similar 4-(Hydroxymethyl)benzoic acid3006-96-060 % similar 4-(Chloromethyl)benzoic acid1642-81-558 % similar 4-(Aminomethyl)benzoic acid56-91-758 % similar 4-Ethylbenzoic acid619-64-758 % similar 4-Butylbenzoic acid20651-71-258 % 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 2-(3-bromophenyl)acetate150529-73-0 3-(4-Bromophenyl)propionic acid1643-30-7 2-(3-Bromophenyl)-1,3-dioxolane17789-14-9

Elsewhere

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