2-(5-chloro-2-methoxyphenyl)-2,2-difluoroacetic acid

• ChemBase ID: 235990
• Molecular Formular: C9H7ClF2O3
• Molecular Mass: 236.5998864
• Monoisotopic Mass: 236.0051782
• SMILES: c1(C(C(=O)O)(F)F)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(C(=O)O)(F)F)Cl
• InChI: InChI=1S/C9H7ClF2O3/c1-15-7-3-2-5(10)4-6(7)9(11,12)8(13)14/h2-4H,1H3,(H,13,14)
• InChIKey: YLVNDPGXBGIPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-methoxyphenyl)-2,2-difluoroacetic acid
• IUPAC Traditional name: (5-chloro-2-methoxyphenyl)difluoroacetic acid
• Synonyms: 2-(5-chloro-2-methoxyphenyl)-2,2-difluoroacetic acid

Database IDs

• MDL Number: MFCD16748870
• PubChem SID: 164291900
• PubChem CID: 62396076

CALCULATED PROPERTIES

• Acid pKa: 2.3185856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1953488
• LogD (pH = 7.4): -0.69207776
• Log P: 2.825376
• Molar Refractivity: 48.7524 cm^3
• Polarizability: 18.680973 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.882

Product Information

• Purity: 95%