2-(4-chlorophenyl)-2,2-difluoroacetic acid

• ChemBase ID: 258626
• Molecular Formular: C8H5ClF2O2
• Molecular Mass: 206.5739064
• Monoisotopic Mass: 205.99461352
• SMILES: C(C(=O)O)(c1ccc(cc1)Cl)(F)F
• Canonical SMILES: OC(=O)C(c1ccc(cc1)Cl)(F)F
• InChI: InChI=1S/C8H5ClF2O2/c9-6-3-1-5(2-4-6)8(10,11)7(12)13/h1-4H,(H,12,13)
• InChIKey: DZXMMDCITYLSRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2,2-difluoroacetic acid
• IUPAC Traditional name: (4-chlorophenyl)difluoroacetic acid
• Synonyms: 2-(4-chlorophenyl)-2,2-difluoroacetic acid

Database IDs

• CAS Number: 475301-73-6
• MDL Number: MFCD11007727
• PubChem SID: 164314536
• PubChem CID: 9877717

CALCULATED PROPERTIES

• Acid pKa: 2.3128455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.041627977
• LogD (pH = 7.4): -0.5345621
• Log P: 2.9830472
• Molar Refractivity: 42.2892 cm^3
• Polarizability: 16.11981 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.823

Product Information

• Purity: 95%; 98%