2,2-difluoro-2-(4-fluorophenyl)acetic acid

• ChemBase ID: 167417
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: c1c(ccc(c1)C(C(=O)O)(F)F)F
• Canonical SMILES: OC(=O)C(c1ccc(cc1)F)(F)F
• InChI: InChI=1S/C8H5F3O2/c9-6-3-1-5(2-4-6)8(10,11)7(12)13/h1-4H,(H,12,13)
• InChIKey: POBKFWBINPQWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(4-fluorophenyl)acetic acid
• IUPAC Traditional name: difluoro(4-fluorophenyl)acetic acid
• Synonyms: α,α,4-Trifluorobenzeneacetic Acid; 2,2-Difluoro-2-(4-fluorophenyl)acetic Acid

Database IDs

• CAS Number: 94010-78-3
• MDL Number: MFCD11167795
• PubChem SID: 162261550
• PubChem CID: 20232318

CALCULATED PROPERTIES

• Acid pKa: 2.2722335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5304514
• LogD (pH = 7.4): -0.9969504
• Log P: 2.5217044
• Molar Refractivity: 37.7008 cm^3
• Polarizability: 14.025293 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.253

Product Information

• Purity: 95%; 98%