chempirical

Benzylidenephthalide

C15H10O2CAS 575-61-1222.24 g/mol

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AlkeneEsterLactone

Properties

Molecular formula
C15H10O2
Molar mass
222.24 g/mol
Exact mass
222.0681 Da
Melting point
108 °C
Boiling point
198–205 °C (at 4 Torr)
logP
3.36Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Not classified as hazardous under GHS by 3 ECHA notifiers. Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
575-61-1
SMILES
O=C1OC(=Cc2ccccc2)c2ccccc21
InChIKey
YRTPZXMEBGTPLM-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-10H

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Names and synonyms

9 names
  • 1(3H)-Isobenzofuranone, 3-(phenylmethylene)-
  • Phthalide, 3-benzylidene-
  • 3-(Phenylmethylene)-1(3H)-isobenzofuranone
  • 3-Benzylidenephthalide
  • 3-Benzalphthalide
  • Benzalphthalide
  • Escalol 547
  • NSC 2824
  • 3-Benzylidene-2-benzofuran-1-one

Reactions

Work with Benzylidenephthalide

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

3-(p-Chlorobenzylidene)phthalide20526-97-074 % similar Phthalic anhydride85-44-957 % similar Propylidenephthalide17369-59-456 % similar 2-Fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)methyl)benzonitrile763114-25-655 % similar Butylidenephthalide551-08-653 % similar Diphenyl phthalate84-62-845 % similar Dimethyl phthalate131-11-342 % similar Benzyl phthalate523-31-942 % similar

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

Same formula

Flavone525-82-6 Isoflavone574-12-9 2-Anthracenecarboxylic acid613-08-1 9-Anthracenecarboxylic acid723-62-6 Phenindione83-12-5 2-Methylanthraquinone84-54-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook