2-(2-chlorophenyl)-2,2-difluoroacetic acid

• ChemBase ID: 292179
• Molecular Formular: C8H5ClF2O2
• Molecular Mass: 206.5739064
• Monoisotopic Mass: 205.99461352
• SMILES: O=C(O)C(F)(c1ccccc1Cl)F
• Canonical SMILES: OC(=O)C(c1ccccc1Cl)(F)F
• InChI: InChI=1S/C8H5ClF2O2/c9-6-4-2-1-3-5(6)8(10,11)7(12)13/h1-4H,(H,12,13)
• InChIKey: KKGDBVUFFAFBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2,2-difluoroacetic acid
• IUPAC Traditional name: (2-chlorophenyl)difluoroacetic acid
• Synonyms: 2-(2-Chlorophenyl)-2,2-difluoroacetic acid

Database IDs

• CAS Number: 1150164-78-5
• MDL Number: MFCD12026026
• PubChem SID: 180677710
• PubChem CID: 46739352

CALCULATED PROPERTIES

• Acid pKa: 2.3112845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.04269934
• LogD (pH = 7.4): -0.5346041
• Log P: 2.9830472
• Molar Refractivity: 42.2892 cm^3
• Polarizability: 16.130833 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%