(2Z)-6-hydroxy-2-[(3-methylphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 61343
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: C\1(=C\c2cc(ccc2)C)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1cccc(c1)C)/C2=O
• InChI: InChI=1S/C16H12O3/c1-10-3-2-4-11(7-10)8-15-16(18)13-6-5-12(17)9-14(13)19-15/h2-9,17H,1H3/b15-8-
• InChIKey: JRKOSXIFODBAFH-NVNXTCNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-2-[(3-methylphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one
• Synonyms: (2Z)-6-Hydroxy-2-(3-methylbenzylidene)-1-benzofuran-3(2H)-one; 6-hydroxy-2-(3-methylbenzylidene)-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD06292061
• PubChem SID: 162027084
• PubChem CID: 6532539

CALCULATED PROPERTIES

• Acid pKa: 7.652427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4091053
• LogD (pH = 7.4): 3.2209456
• Log P: 3.4121304
• Molar Refractivity: 74.0684 cm^3
• Polarizability: 27.636822 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.516

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%