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

• ChemBase ID: 268405
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: C1(=O)c2c(CCO1)cccc2
• Canonical SMILES: O=C1OCCc2c1cccc2
• InChI: InChI=1S/C9H8O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2
• InChIKey: XVTAQSGZOGYIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4702-34-5
• MDL Number: MFCD00799232
• PubChem SID: 164324315
• PubChem CID: 78429

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8166113
• LogD (pH = 7.4): 1.8166113
• Log P: 1.8166113
• Molar Refractivity: 41.3929 cm^3
• Polarizability: 15.855452 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.246

Product Information

• Purity: 95%; 95+%; 98%