1,1-dimethyl-3,4-dihydro-1H-2-benzopyran-4-one

• ChemBase ID: 814451
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1C(=O)c2ccccc2C(O1)(C)C
• Canonical SMILES: O=C1COC(c2c1cccc2)(C)C
• InChI: InChI=1S/C11H12O2/c1-11(2)9-6-4-3-5-8(9)10(12)7-13-11/h3-6H,7H2,1-2H3
• InChIKey: HMUSBSOBEQYCCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethyl-3,4-dihydro-1H-2-benzopyran-4-one
• IUPAC Traditional name: 1,1-dimethyl-3H-2-benzopyran-4-one
• Synonyms: 1,1-dimethylisochroman-4-one

Database IDs

• CAS Number: 22954-43-4

CALCULATED PROPERTIES

• Acid pKa: 17.122816
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8051507
• LogD (pH = 7.4): 1.8051507
• Log P: 1.8051507
• Molar Refractivity: 50.5258 cm^3
• Polarizability: 19.540022 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%