2-(2-Phenylethyl)benzoic acid

C₁₅H₁₄O₂CAS 4890-85-1226.27 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₅H₁₄O₂
Molar mass: 226.27 g/mol
Exact mass: 226.0994 Da
Melting point: 210–211 °C
logP: 3.17Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation98.5% of notifiers
H319 Causes serious eye irritation98.5% of notifiers
H335 May cause respiratory irritation98.5% of notifiers

Aggregated from 67 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

4890-85-1

SMILES

O=C(O)c1ccccc1CCc1ccccc1

InChIKey

IOHPVZBSOKLVMN-UHFFFAOYSA-N

InChI

InChI=1S/C15H14O2/c16-15(17)14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)

Weigh it out

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

Names and synonyms

6 names

Benzoic acid, 2-(2-phenylethyl)-
Benzoic acid, o-phenethyl-
o-Phenethylbenzoic acid
2-(2-Phenethyl)benzoic acid
2-(Phenethyl)benzoic acid
2-Bibenzylcarboxylic acid

Work with 2-(2-Phenylethyl)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

2-Ethylbenzoic acid612-19-161 % similar 2-(Bromomethyl)benzoic acid7115-89-161 % similar 2-(Bromomethyl)benzoic acid786593-22-461 % similar 2-(Chloromethyl)benzoic acid85888-81-961 % similar Homophthalic acid89-51-059 % similar Alpha-PhthaliMido-o-toluic acid53663-18-658 % similar 2-(Phenoxymethyl)benzoic acid724-98-158 % similar 2-(Cyanomethyl)benzoic acid6627-91-457 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Methyl 4-benzyloxybenzaldehyde101093-56-5 p-Cresyl phenylacetate101-94-0 Benzyl phenylacetate102-16-9 4'-Methoxy-2-phenylacetophenone1023-17-2 Methyl 4′-methylbiphenyl-2-carboxylate114772-34-8 3',4'-Dimethyl-biphenyl-4-carboxylic acid122294-09-1 1-[2-(Benzyloxy)phenyl]ethan-1-one31165-67-0 1-(3-(Phenylmethoxy)phenyl)ethan-1-one34068-01-4

Elsewhere

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