2-(Phenoxymethyl)benzoic acid

C₁₄H₁₂O₃CAS 724-98-1228.25 g/mol

Open in Covalent MOL file

Carboxylic acid Ether

Properties

Molecular formula: C₁₄H₁₂O₃
Molar mass: 228.25 g/mol
Exact mass: 228.0786 Da
Melting point: 123–124 °C
Boiling point: 155–158 °C (at 0.03 Torr)
logP: 2.96Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed86.7% of notifiers
H315 Causes skin irritation13.3% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation11.1% of notifiers
H400 Very toxic to aquatic life86.7% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

724-98-1

SMILES

O=C(O)c1ccccc1COc1ccccc1

InChIKey

YKNORODREYVARM-UHFFFAOYSA-N

InChI

InChI=1S/C14H12O3/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 2-(phenoxymethyl)-
o-Toluic acid, α-phenoxy-

Work with 2-(Phenoxymethyl)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-(2-Phenylethyl)benzoic acid4890-85-158 % similar 2-Ethylbenzoic acid612-19-156 % similar 2-(Bromomethyl)benzoic acid7115-89-156 % similar 2-(Bromomethyl)benzoic acid786593-22-456 % similar 2-(Chloromethyl)benzoic acid85888-81-956 % similar 2-Phenoxybenzoic acid2243-42-754 % similar Homophthalic acid89-51-054 % similar 2-(Cyanomethyl)benzoic acid6627-91-453 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzyl salicylate118-58-1 Oxybenzone131-57-7 2-(4-Phenylphenoxy)acetic acid13333-86-3 2-(Benzyloxy)benzoic acid14389-86-7 4-(Benzyloxy)benzoic acid1486-51-7 Desmethoxyyangonin15345-89-8 3'-Methoxy-biphenyl-3-carboxylic acid168618-45-9 2′-Methoxy[1,1′-biphenyl]-3-carboxylic acid168618-47-1

Elsewhere

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