3-phenyl-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 275127
• Molecular Formular: C14H10O2
• Molecular Mass: 210.228
• Monoisotopic Mass: 210.06807956
• SMILES: O1C(=O)c2c(C1c1ccccc1)cccc2
• Canonical SMILES: O=C1OC(c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C14H10O2/c15-14-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-9,13H
• InChIKey: SQFMIHCARVMICF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-phenyl-3H-2-benzofuran-1-one
• Synonyms: 3-phenyl-1,3-dihydro-2-benzofuran-1-one; 3-Phenylphthalide; 3-苯基苯酞

Database IDs

• CAS Number: 5398-11-8
• EC Number: 226-426-9
• MDL Number: MFCD00023099
• Beilstein Number: 159678
• PubChem SID: 164331037
• PubChem CID: 95365

CALCULATED PROPERTIES

• Acid pKa: 15.824974
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3121903
• LogD (pH = 7.4): 3.3121903
• Log P: 3.3121903
• Molar Refractivity: 60.9207 cm^3
• Polarizability: 23.605833 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118°C; 118 - 120°C
• Hydrophobicity(logP): 3.505

Safety Information

• RTECS: TI3800000
• TSCA Listed: 否

Product Information

• Purity: 95%; 99%