tert-butyl N-[(2-fluoro-4-hydroxyphenyl)methyl]carbamate

• ChemBase ID: 804728
• Molecular Formular: C12H16FNO3
• Molecular Mass: 241.2587432
• Monoisotopic Mass: 241.1114216
• SMILES: N(C(=O)OC(C)(C)C)Cc1c(cc(cc1)O)F
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(cc1F)O
• InChI: InChI=1S/C12H16FNO3/c1-12(2,3)17-11(16)14-7-8-4-5-9(15)6-10(8)13/h4-6,15H,7H2,1-3H3,(H,14,16)
• InChIKey: KNZNTGQWPJPJNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2-fluoro-4-hydroxyphenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2-fluoro-4-hydroxyphenyl)methyl]carbamate
• Synonyms: TERT-BUTYL 2-FLUORO-4-HYDROXYBENZYLCARBAMATE

Database IDs

• CAS Number: 392636-92-9

CALCULATED PROPERTIES

• Acid pKa: 8.522549
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.429839
• LogD (pH = 7.4): 2.3988845
• Log P: 2.4302483
• Molar Refractivity: 61.6017 cm^3
• Polarizability: 23.606306 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%