2-{4-[(tert-butoxy)carbonyl]phenyl}-2,2-difluoroacetic acid

• ChemBase ID: 799667
• Molecular Formular: C13H14F2O4
• Molecular Mass: 272.2446664
• Monoisotopic Mass: 272.08601537
• SMILES: C(C(=O)O)(F)(F)c1ccc(cc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)C(C(=O)O)(F)F)OC(C)(C)C
• InChI: InChI=1S/C13H14F2O4/c1-12(2,3)19-10(16)8-4-6-9(7-5-8)13(14,15)11(17)18/h4-7H,1-3H3,(H,17,18)
• InChIKey: QNCOPWJTLBRVJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]phenyl}-2,2-difluoroacetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)phenyl]difluoroacetic acid
• Synonyms: 2-(4-(tert-butoxycarbonyl)phenyl)-2,2-difluoroacetic acid

CALCULATED PROPERTIES

• Acid pKa: 2.403177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47576088
• LogD (pH = 7.4): -0.07847393
• Log P: 3.436439
• Molar Refractivity: 63.3153 cm^3
• Polarizability: 24.076889 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%