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

• ChemBase ID: 70883
• Molecular Formular: C9H7FO2
• Molecular Mass: 166.1490832
• Monoisotopic Mass: 166.04300768
• SMILES: C1CC(=O)c2ccc(cc2O1)F
• Canonical SMILES: Fc1ccc2c(c1)OCCC2=O
• InChI: InChI=1S/C9H7FO2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-2,5H,3-4H2
• InChIKey: HRPULQFHSZKTNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 7-fluoro-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 7-Fluorochroman-4-one; 7-Fluoro-2,3-dihydrochromen-4-one; 7-Fluorochroman-4-one; 7-氟苯并吡喃-4-酮

Database IDs

• CAS Number: 113209-68-0
• MDL Number: MFCD06202344
• PubChem SID: 162036591
• PubChem CID: 14653132

CALCULATED PROPERTIES

• Acid pKa: 14.4644985
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4542657
• LogD (pH = 7.4): 1.4542657
• Log P: 1.4542657
• Molar Refractivity: 41.2807 cm^3
• Polarizability: 15.571824 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 97%; 98%; may contain up to 15% 5-isomer, 98% (sum of isomers)