chempirical

1,3-Phenylene dibenzoate

C20H14O4CAS 94-01-9318.33 g/mol

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Ester

Properties

Molecular formula
C20H14O4
Molar mass
318.33 g/mol
Exact mass
318.0892 Da
Melting point
117 °C
logP
4.13Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Identifiers

CAS number
94-01-9
SMILES
O=C(Oc1cccc(OC(=O)c2ccccc2)c1)c1ccccc1
InChIKey
SUQGLJRNDJRARS-UHFFFAOYSA-N
InChI
InChI=1S/C20H14O4/c21-19(15-8-3-1-4-9-15)23-17-12-7-13-18(14-17)24-20(22)16-10-5-2-6-11-16/h1-14H

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

Names and synonyms

7 names
  • 1,3-Benzenediol, 1,3-dibenzoate
  • Resorcinol, dibenzoate
  • 1,3-Benzenediol, dibenzoate
  • 1,3-Bis(benzoyloxy)benzene
  • 1,3-Dibenzoyloxybenzene
  • NSC 33405
  • NSC 4906

Work with 1,3-Phenylene dibenzoate

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

Phenyl benzoate93-99-280 % similar 3-Hydroxyphenyl benzoate136-36-774 % similar β-Naphthyl benzoate93-44-768 % similar p-Chlorophenyl benzoate2005-08-565 % similar p-Biphenylyl benzoate2170-13-063 % similar Phenyl 4-hydroxybenzoate17696-62-759 % similar p-Hydroxyphenyl benzoate2444-19-159 % similar Phenyl 3-pyridinecarboxylate3468-53-956 % similar

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

Same formula

1,4-Diphenyl 1,4-benzenedicarboxylate1539-04-4 4,6-Dibenzoylresorcinol3088-15-1 Diphenyl isophthalate744-45-6 Phenolphthalein77-09-8 2-[(6-Hydroxy[1,1′-biphenyl]-3-yl)carbonyl]benzoic acid84627-04-3 Diphenyl phthalate84-62-8

Elsewhere

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