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

• ChemBase ID: 64776
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: c1ccc2c(c1)COCC2=O
• Canonical SMILES: O=C1COCc2c1cccc2
• InChI: InChI=1S/C9H8O2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
• InChIKey: OYXTZAZUFUWSIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20924-56-5
• MDL Number: MFCD09744058
• PubChem SID: 162030515
• PubChem CID: 12339648

CALCULATED PROPERTIES

• Acid pKa: 17.1926
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1079991
• LogD (pH = 7.4): 1.1079991
• Log P: 1.1079991
• Molar Refractivity: 41.4688 cm^3
• Polarizability: 15.8583765 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%