chempirical

Monobenzyl phthalate

C15H12O4CAS 2528-16-7256.26 g/mol

Open in Covalent MOL file
OHOOO
Carboxylic acidEster

Properties

Molecular formula
C15H12O4
Molar mass
256.26 g/mol
Exact mass
256.0736 Da
Melting point
104–105.5 °C
logP
2.74Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
2528-16-7
SMILES
O=C(O)c1ccccc1C(=O)OCc1ccccc1
InChIKey
XIKIUQUXDNHBFR-UHFFFAOYSA-N
InChI
InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)

Weigh it out

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

Names and synonyms

7 names
  • 1,2-Benzenedicarboxylic acid, 1-(phenylmethyl) ester
  • Phthalic acid, benzyl ester
  • 1,2-Benzenedicarboxylic acid, mono(phenylmethyl) ester
  • 2-[(Benzyloxy)carbonyl]benzoic acid
  • Benzyl hydrogen phthalate
  • NSC 402008
  • 2-Phenylmethoxycarbonylbenzoic acid

Work with Monobenzyl phthalate

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

Benzyl phthalate523-31-977 % similar Benzyl salicylate118-58-165 % similar 2-(Benzyloxy)benzoic acid14389-86-761 % similar Benzyl anthranilate82185-41-961 % similar Monobutyl phthalate131-70-459 % similar Benzyl butyl phthalate85-68-759 % similar Monoperoxyphthalic acid2311-91-358 % similar Benzyl benzoate120-51-457 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-(4-Methoxybenzoyl)benzoic acid1151-15-1 (+)-Pinocembrin480-39-7 Liquiritigenin578-86-9 Isoliquiritigenin961-29-5

Elsewhere

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