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

• ChemBase ID: 100692
• Molecular Formular: C9H7F3O4
• Molecular Mass: 236.1446896
• Monoisotopic Mass: 236.02964336
• SMILES: Fc1ccc(cc1)C(F)(F)C(=O)C(=O)O.O
• Canonical SMILES: O=C(C(c1ccc(cc1)F)(F)F)C(=O)O.O
• InChI: InChI=1S/C9H5F3O3.H2O/c10-6-3-1-5(2-4-6)9(11,12)7(13)8(14)15;/h1-4H,(H,14,15);1H2
• InChIKey: RLWRWSIQAWQKJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01862080
• PubChem SID: 162087357
• PubChem CID: 44717762

CALCULATED PROPERTIES

• Acid pKa: 2.3079536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21710476
• LogD (pH = 7.4): -0.7068162
• Log P: 2.810924
• Molar Refractivity: 43.0468 cm^3
• Polarizability: 16.022282 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant