3-(phenylmethylidene)-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 106696
• Molecular Formular: C15H10O2
• Molecular Mass: 222.2387
• Monoisotopic Mass: 222.06807956
• SMILES: O=C1O/C(=C/c2ccccc2)/c2ccccc12
• Canonical SMILES: O=C1O/C(=C/c2ccccc2)/c2c1cccc2
• 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
• InChIKey: YRTPZXMEBGTPLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylmethylidene)-1,3-dihydro-2-benzofuran-1-one; (3E)-3-(phenylmethylidene)-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-(phenylmethylidene)-2-benzofuran-1-one; benzylidenephthalide
• Synonyms: BENZALPHTHALIDE; (E)-3-benzylideneisobenzofuran-1(3H)-one

Database IDs

• CAS Number: 575-61-1
• EC Number: 209-388-8
• PubChem SID: 162090105
• PubChem CID: 700611

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3512948
• LogD (pH = 7.4): 3.3512948
• Log P: 3.3512948
• Molar Refractivity: 67.1691 cm^3
• Polarizability: 25.3641 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TI3686000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39