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

• ChemBase ID: 252477
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: C1(=O)OC(Cc2c1cccc2)C(=O)C
• Canonical SMILES: CC(=O)C1OC(=O)c2c(C1)cccc2
• InChI: InChI=1S/C11H10O3/c1-7(12)10-6-8-4-2-3-5-9(8)11(13)14-10/h2-5,10H,6H2,1H3
• InChIKey: QFIHNJBMJDMZNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03765627
• PubChem SID: 164308387
• PubChem CID: 4373530

CALCULATED PROPERTIES

• Acid pKa: 17.125305
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8361764
• LogD (pH = 7.4): 1.8361764
• Log P: 1.8361764
• Molar Refractivity: 50.7739 cm^3
• Polarizability: 19.623903 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.333

Product Information

• Purity: 95%