2-(3-chlorophenyl)-2,2-difluoroacetic acid

• ChemBase ID: 264675
• Molecular Formular: C8H5ClF2O2
• Molecular Mass: 206.5739064
• Monoisotopic Mass: 205.99461352
• SMILES: C(C(=O)O)(c1cc(Cl)ccc1)(F)F
• Canonical SMILES: Clc1cccc(c1)C(C(=O)O)(F)F
• InChI: InChI=1S/C8H5ClF2O2/c9-6-3-1-2-5(4-6)8(10,11)7(12)13/h1-4H,(H,12,13)
• InChIKey: RVWPKAZAYUYMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-2,2-difluoroacetic acid
• IUPAC Traditional name: (3-chlorophenyl)difluoroacetic acid
• Synonyms: 2-(3-chlorophenyl)-2,2-difluoroacetic acid

Database IDs

• MDL Number: MFCD11007696
• PubChem SID: 164320585
• PubChem CID: 28740327

CALCULATED PROPERTIES

• Acid pKa: 2.3128257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.041641477
• LogD (pH = 7.4): -0.53456265
• Log P: 2.9830472
• Molar Refractivity: 42.2892 cm^3
• Polarizability: 16.121115 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 2.823

Product Information

• Purity: 95%