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

• ChemBase ID: 139075
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: c1ccc(cc1)CC1c2ccccc2C(=O)O1
• Canonical SMILES: O=C1OC(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C15H12O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2
• InChIKey: VQXCRJICWWMTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-benzyl-3H-2-benzofuran-1-one
• Synonyms: (±)-3-Benzylphthalide; (±)-3-苄基苯酞

Database IDs

• CAS Number: 7011-98-5
• MDL Number: MFCD00005914
• PubChem SID: 162233325
• PubChem CID: 110943

CALCULATED PROPERTIES

• Acid pKa: 15.516292
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6008515
• LogD (pH = 7.4): 3.6008515
• Log P: 3.6008515
• Molar Refractivity: 65.6757 cm^3
• Polarizability: 25.456186 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C15H12O2