chempirical

Benzyl phthalate

C22H18O4CAS 523-31-9346.38 g/mol

Open in Covalent MOL file
OOOO
Ester

Properties

Molecular formula
C22H18O4
Molar mass
346.38 g/mol
Exact mass
346.1205 Da
Melting point
44 °C
Boiling point
280 °C (at 12 Torr)
logP
4.40Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
6

Hazards

Not classified as hazardous under GHS by 41 ECHA notifiers. Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
523-31-9
SMILES
O=C(OCc1ccccc1)c1ccccc1C(=O)OCc1ccccc1
InChIKey
UCVPKAZCQPRWAY-UHFFFAOYSA-N
InChI
InChI=1S/C22H18O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2

Weigh it out

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

Names and synonyms

5 names
  • 1,2-Benzenedicarboxylic acid, 1,2-bis(phenylmethyl) ester
  • Phthalic acid, dibenzyl ester
  • 1,2-Benzenedicarboxylic acid, bis(phenylmethyl) ester
  • Dibenzyl phthalate
  • NSC 4057

Work with Benzyl 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

Monobenzyl phthalate2528-16-777 % similar Benzyl salicylate118-58-174 % similar Benzyl anthranilate82185-41-974 % similar Benzyl benzoate120-51-471 % similar Benzyl butyl phthalate85-68-771 % similar Phthalide87-41-262 % similar Bis(phenylmethyl) carbonate3459-92-561 % similar Dibenzyl oxalate7579-36-461 % similar

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

Same formula

O-Cresolphthalein596-27-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook