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

• ChemBase ID: 802971
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c1c(cc2OCC(=O)Cc2c1)C
• Canonical SMILES: O=C1COc2c(C1)ccc(c2)C
• InChI: InChI=1S/C10H10O2/c1-7-2-3-8-5-9(11)6-12-10(8)4-7/h2-4H,5-6H2,1H3
• InChIKey: CGATXFNYTCWSFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3,4-dihydro-2H-1-benzopyran-3-one
• IUPAC Traditional name: 7-methyl-2,4-dihydro-1-benzopyran-3-one
• Synonyms: 7-METHYL-2H-CHROMEN-3(4H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.609368
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9976988
• LogD (pH = 7.4): 1.9976985
• Log P: 1.9976988
• Molar Refractivity: 45.862 cm^3
• Polarizability: 17.631437 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%