4-(2-Bromoethyl)benzoic acid

C9H9BrO2CAS 52062-92-7229.07 g/mol

Open in Covalent MOL file
OHOBr
Alkyl halideCarboxylic 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 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 29 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

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

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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-Hydroxymethylbenzoic acid96937-45-060 % similar 3-(4-Carboxyphenyl)propionic acid38628-51-259 % similar 4-(Chloromethyl)benzoic acid1642-81-558 % similar 4-(Aminomethyl)benzoic acid56-91-758 % 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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