1-(2,4-difluorophenyl)-2-hydroxyethan-1-one

• ChemBase ID: 242052
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: c1(c(cc(cc1)F)F)C(=O)CO
• Canonical SMILES: OCC(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C8H6F2O2/c9-5-1-2-6(7(10)3-5)8(12)4-11/h1-3,11H,4H2
• InChIKey: QTPAAEPVWGSHJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-(2,4-difluorophenyl)-2-hydroxyethanone
• Synonyms: 1-(2,4-difluorophenyl)-2-hydroxyethan-1-one

Database IDs

• MDL Number: MFCD06203064
• PubChem SID: 164297962
• PubChem CID: 15253027

CALCULATED PROPERTIES

• Acid pKa: 13.677096
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9990492
• LogD (pH = 7.4): 0.99904895
• Log P: 0.9990492
• Molar Refractivity: 38.5958 cm^3
• Polarizability: 14.220576 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 0.679

Product Information

• Purity: 95%