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

• ChemBase ID: 799666
• Molecular Formular: C13H15FO4
• Molecular Mass: 254.2542032
• Monoisotopic Mass: 254.09543718
• SMILES: C(C(=O)O)(F)c1ccc(cc1)C(=O)OC(C)(C)C
• Canonical SMILES: FC(c1ccc(cc1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C13H15FO4/c1-13(2,3)18-12(17)9-6-4-8(5-7-9)10(14)11(15)16/h4-7,10H,1-3H3,(H,15,16)
• InChIKey: VBJJVQLWCJAQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 945610-03-7

CALCULATED PROPERTIES

• Acid pKa: 2.9989464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38082764
• LogD (pH = 7.4): -0.63035285
• Log P: 2.844364
• Molar Refractivity: 62.8426 cm^3
• Polarizability: 24.248241 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%