methyl 2,2-difluoro-2-(4-hydroxyphenyl)acetate

• ChemBase ID: 813847
• Molecular Formular: C9H8F2O3
• Molecular Mass: 202.1548264
• Monoisotopic Mass: 202.04415056
• SMILES: O(C(=O)C(c1ccc(cc1)O)(F)F)C
• Canonical SMILES: COC(=O)C(c1ccc(cc1)O)(F)F
• InChI: InChI=1S/C9H8F2O3/c1-14-8(13)9(10,11)6-2-4-7(12)5-3-6/h2-5,12H,1H3
• InChIKey: QCKFOQGZSMPWON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-difluoro-2-(4-hydroxyphenyl)acetate
• IUPAC Traditional name: methyl 2,2-difluoro-2-(4-hydroxyphenyl)acetate
• Synonyms: methyl 2,2-difluoro-2-(4-hydroxyphenyl)acetate

Database IDs

• CAS Number: 1196147-40-6

CALCULATED PROPERTIES

• Acid pKa: 9.417093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.221279
• LogD (pH = 7.4): 2.2172005
• Log P: 2.2213314
• Molar Refractivity: 44.2344 cm^3
• Polarizability: 16.85475 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%