3-(4-chlorophenyl)-3,3-difluoro-2-oxopropanoic acid hydrate

• ChemBase ID: 100806
• Molecular Formular: C9H7ClF2O4
• Molecular Mass: 252.5992864
• Monoisotopic Mass: 252.00009282
• SMILES: Clc1ccc(cc1)C(C(=O)C(=O)O)(F)F.O
• Canonical SMILES: O=C(C(c1ccc(cc1)Cl)(F)F)C(=O)O.O
• InChI: InChI=1S/C9H5ClF2O3.H2O/c10-6-3-1-5(2-4-6)9(11,12)7(13)8(14)15;/h1-4H,(H,14,15);1H2
• InChIKey: PYUUIPDYSNPHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-3,3-difluoro-2-oxopropanoic acid hydrate
• IUPAC Traditional name: 3-(4-chlorophenyl)-3,3-difluoro-2-oxopropanoic acid hydrate
• Synonyms: 3-(4-Chlorophenyl)-3,3-difluoro-2-oxopropionic acid monohydrate

Database IDs

• MDL Number: MFCD01862093
• PubChem SID: 162087568
• PubChem CID: 44717760

CALCULATED PROPERTIES

• Acid pKa: 2.3398695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26633036
• LogD (pH = 7.4): -0.24459206
• Log P: 3.2722669
• Molar Refractivity: 47.6352 cm^3
• Polarizability: 18.113888 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant