2-(2,6-difluorophenyl)-2,2-difluoroacetic acid

• ChemBase ID: 242748
• Molecular Formular: C8H4F4O2
• Molecular Mass: 208.1097728
• Monoisotopic Mass: 208.01474225
• SMILES: C(c1c(F)cccc1F)(C(=O)O)(F)F
• Canonical SMILES: OC(=O)C(c1c(F)cccc1F)(F)F
• InChI: InChI=1S/C8H4F4O2/c9-4-2-1-3-5(10)6(4)8(11,12)7(13)14/h1-3H,(H,13,14)
• InChIKey: YREOHYVJEZXUDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-difluorophenyl)-2,2-difluoroacetic acid
• IUPAC Traditional name: (2,6-difluorophenyl)difluoroacetic acid
• Synonyms: 2-(2,6-difluorophenyl)-2,2-difluoroacetic acid

Database IDs

• MDL Number: MFCD19637728
• PubChem SID: 164298658
• PubChem CID: 64036613

CALCULATED PROPERTIES

• Acid pKa: 1.8220769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6320374
• LogD (pH = 7.4): -0.8611952
• Log P: 2.6644063
• Molar Refractivity: 37.9172 cm^3
• Polarizability: 13.976066 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.396

Product Information

• Purity: 95%