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

• ChemBase ID: 150053
• Molecular Formular: C15H10O2
• Molecular Mass: 222.2387
• Monoisotopic Mass: 222.06807956
• SMILES: c1ccc(cc1)/C=C\1/c2ccccc2C(=O)O1
• 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
• IUPAC Traditional name: 3-(phenylmethylidene)-2-benzofuran-1-one
• Synonyms: 3-Benzylidenephthalide; Benzalphthalide; 3-亚苄基酞; 亚苄基酞

Database IDs

• CAS Number: 575-61-1
• EC Number: 209-388-8
• MDL Number: MFCD00005929
• PubChem SID: 24891615; 162244215
• PubChem CID: 642371

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

Physical Property

• Melting Point: 99-102 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C15H10O2

DETAILS

Sigma Aldrich - B1806

Packaging
100 g in poly bottle