2-(2,5-dimethoxyphenyl)-2,2-difluoroacetic acid

• ChemBase ID: 278940
• Molecular Formular: C10H10F2O4
• Molecular Mass: 232.1808064
• Monoisotopic Mass: 232.05471524
• SMILES: c1(C(C(=O)O)(F)F)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C(C(=O)O)(F)F)OC
• InChI: InChI=1S/C10H10F2O4/c1-15-6-3-4-8(16-2)7(5-6)10(11,12)9(13)14/h3-5H,1-2H3,(H,13,14)
• InChIKey: MXUPBXNWIKOFMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17223386
• PubChem SID: 164334850
• PubChem CID: 62802317

CALCULATED PROPERTIES

• Acid pKa: 2.6115649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.73594606
• LogD (pH = 7.4): -1.4425273
• Log P: 2.06366
• Molar Refractivity: 50.4108 cm^3
• Polarizability: 19.257765 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 2.118

Product Information

• Purity: 95%