6,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 262960
• Molecular Formular: C9H6F2O2
• Molecular Mass: 184.1395464
• Monoisotopic Mass: 184.03358587
• SMILES: c12c(c(cc(c2)F)F)OCCC1=O
• Canonical SMILES: Fc1cc(F)c2c(c1)C(=O)CCO2
• InChI: InChI=1S/C9H6F2O2/c10-5-3-6-8(12)1-2-13-9(6)7(11)4-5/h3-4H,1-2H2
• InChIKey: IYQNYCVNEQXHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6,8-difluoro-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 6,8-difluoro-3,4-dihydro-2H-1-benzopyran-4-one

Database IDs

• MDL Number: MFCD01764784
• PubChem SID: 164318870
• PubChem CID: 2741251

CALCULATED PROPERTIES

• Acid pKa: 13.934472
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5969677
• LogD (pH = 7.4): 1.5969676
• Log P: 1.5969677
• Molar Refractivity: 41.4971 cm^3
• Polarizability: 15.384678 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.059

Product Information

• Purity: 95%