3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanoic acid

• ChemBase ID: 98313
• Molecular Formular: C9H7ClF2O3
• Molecular Mass: 236.5998864
• Monoisotopic Mass: 236.0051782
• SMILES: Clc1ccc(cc1)C(C(O)C(=O)O)(F)F
• Canonical SMILES: OC(C(c1ccc(cc1)Cl)(F)F)C(=O)O
• InChI: InChI=1S/C9H7ClF2O3/c10-6-3-1-5(2-4-6)9(11,12)7(13)8(14)15/h1-4,7,13H,(H,14,15)
• InChIKey: IGJXGJKGEGKRKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanoic acid
• Synonyms: 3-(4-Chlorophenyl)-3,3-difluoro-2-hydroxypropionic acid

Database IDs

• MDL Number: MFCD01862021
• PubChem SID: 162084759
• PubChem CID: 2773828

CALCULATED PROPERTIES

• Acid pKa: 3.1345367
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13801384
• LogD (pH = 7.4): -1.2557591
• Log P: 2.2005231
• Molar Refractivity: 48.1766 cm^3
• Polarizability: 18.634655 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant