2-(2-ethoxyphenyl)-2,2-difluoroacetic acid

• ChemBase ID: 242693
• Molecular Formular: C10H10F2O3
• Molecular Mass: 216.1814064
• Monoisotopic Mass: 216.05980062
• SMILES: C(c1c(OCC)cccc1)(C(=O)O)(F)F
• Canonical SMILES: CCOc1ccccc1C(C(=O)O)(F)F
• InChI: InChI=1S/C10H10F2O3/c1-2-15-8-6-4-3-5-7(8)10(11,12)9(13)14/h3-6H,2H2,1H3,(H,13,14)
• InChIKey: LOHAZKIOHJCXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17223652
• PubChem SID: 164298603
• PubChem CID: 62802714

CALCULATED PROPERTIES

• Acid pKa: 2.8527198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.016592907
• LogD (pH = 7.4): -0.9115375
• Log P: 2.5781393
• Molar Refractivity: 48.6962 cm^3
• Polarizability: 18.493471 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.558

Product Information

• Purity: 95%