7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 294481
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: Oc1ccc2C(=O)CCOc2c1
• Canonical SMILES: Oc1ccc2c(c1)OCCC2=O
• InChI: InChI=1S/C9H8O3/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-2,5,10H,3-4H2
• InChIKey: XJWBVGDAFGVJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 7-hydroxy-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 7-hydroxy-2,3-dihydro-4H-chromen-4-one

Database IDs

• CAS Number: 76240-27-2
• MDL Number: MFCD08669475
• PubChem SID: 180680012
• PubChem CID: 10855817

CALCULATED PROPERTIES

• Acid pKa: 7.810322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0058929
• LogD (pH = 7.4): 0.86653805
• Log P: 1.0079985
• Molar Refractivity: 43.0452 cm^3
• Polarizability: 16.478455 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%