3,3-difluoro-2-oxo-3-phenylpropanoic acid hydrate

• ChemBase ID: 100531
• Molecular Formular: C9H8F2O4
• Molecular Mass: 218.1542264
• Monoisotopic Mass: 218.03906518
• SMILES: O=C(C(c1ccccc1)(F)F)C(=O)O.O
• Canonical SMILES: O=C(C(c1ccccc1)(F)F)C(=O)O.O
• InChI: InChI=1S/C9H6F2O3.H2O/c10-9(11,7(12)8(13)14)6-4-2-1-3-5-6;/h1-5H,(H,13,14);1H2
• InChIKey: VIZBDHKYFBYPBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-difluoro-2-oxo-3-phenylpropanoic acid hydrate
• IUPAC Traditional name: 3,3-difluoro-2-oxo-3-phenylpropanoic acid hydrate
• Synonyms: 3,3-Difluoro-3-phenyl-2-oxopropionic acid monohydrate

Database IDs

• MDL Number: MFCD01862058
• PubChem SID: 162086673
• PubChem CID: 44717764

CALCULATED PROPERTIES

• Acid pKa: 2.7423375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.022339463
• LogD (pH = 7.4): -0.8300729
• Log P: 2.6682222
• Molar Refractivity: 42.8304 cm^3
• Polarizability: 16.11997 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive