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

• ChemBase ID: 285446
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: C(c1c(F)cccc1)(C(=O)O)(F)F
• Canonical SMILES: OC(=O)C(c1ccccc1F)(F)F
• InChI: InChI=1S/C8H5F3O2/c9-6-4-2-1-3-5(6)8(10,11)7(12)13/h1-4H,(H,12,13)
• InChIKey: MEUKKMRCOPFQAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(2-fluorophenyl)acetic acid
• IUPAC Traditional name: difluoro(2-fluorophenyl)acetic acid
• Synonyms: 2,2-difluoro-2-(2-fluorophenyl)acetic acid

Database IDs

• MDL Number: MFCD16779253
• PubChem SID: 180670977
• PubChem CID: 62492425

CALCULATED PROPERTIES

• Acid pKa: 2.271914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5306642
• LogD (pH = 7.4): -0.99695826
• Log P: 2.5217044
• Molar Refractivity: 37.7008 cm^3
• Polarizability: 14.024988 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.253

Product Information

• Purity: 95%