7,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 287888
• Molecular Formular: C9H6F2O2
• Molecular Mass: 184.1395464
• Monoisotopic Mass: 184.03358587
• SMILES: O=C1CCOc2c1ccc(F)c2F
• Canonical SMILES: O=C1CCOc2c1ccc(c2F)F
• InChI: InChI=1S/C9H6F2O2/c10-6-2-1-5-7(12)3-4-13-9(5)8(6)11/h1-2H,3-4H2
• InChIKey: QVMSLYKXQLIIRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 7,8-difluoro-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 7,8-Difluorochroman-4-one

Database IDs

• CAS Number: 890840-90-1
• MDL Number: MFCD11518476
• PubChem SID: 180673419
• PubChem CID: 46835428

CALCULATED PROPERTIES

• Acid pKa: 14.269267
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5969677
• LogD (pH = 7.4): 1.5969677
• Log P: 1.5969677
• Molar Refractivity: 41.4971 cm^3
• Polarizability: 15.382217 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%