3,3-difluoro-2-hydroxy-3-phenylpropanoic acid

• ChemBase ID: 100695
• Molecular Formular: C9H8F2O3
• Molecular Mass: 202.1548264
• Monoisotopic Mass: 202.04415056
• SMILES: FC(c1ccccc1)(C(C(=O)O)O)F
• Canonical SMILES: OC(C(c1ccccc1)(F)F)C(=O)O
• InChI: InChI=1S/C9H8F2O3/c10-9(11,7(12)8(13)14)6-4-2-1-3-5-6/h1-5,7,12H,(H,13,14)
• InChIKey: JCELIJYTLDZTOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-difluoro-2-hydroxy-3-phenylpropanoic acid
• IUPAC Traditional name: 3,3-difluoro-2-hydroxy-3-phenylpropanoic acid
• Synonyms: 3,3-Difluoro-2-hydroxy-3-phenylpropionic acid

Database IDs

• MDL Number: MFCD01862082
• PubChem SID: 162086893
• PubChem CID: 2774098

CALCULATED PROPERTIES

• Acid pKa: 3.5602825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33717185
• LogD (pH = 7.4): -1.7600203
• Log P: 1.5964783
• Molar Refractivity: 43.3718 cm^3
• Polarizability: 16.643839 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant