tert-butyl N-(4-fluoro-3-nitrophenyl)carbamate

• ChemBase ID: 806570
• Molecular Formular: C11H13FN2O4
• Molecular Mass: 256.2303232
• Monoisotopic Mass: 256.08593513
• SMILES: N(C(=O)OC(C)(C)C)c1cc(c(cc1)F)[N+](=O)[O-]
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C11H13FN2O4/c1-11(2,3)18-10(15)13-7-4-5-8(12)9(6-7)14(16)17/h4-6H,1-3H3,(H,13,15)
• InChIKey: AEIHOUCJAIZEFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-fluoro-3-nitrophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-fluoro-3-nitrophenyl)carbamate
• Synonyms: TERT-BUTYL 4-FLUORO-3-NITROPHENYLCARBAMATE

Database IDs

• CAS Number: 332370-72-6

CALCULATED PROPERTIES

• Acid pKa: 12.715134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.966893
• LogD (pH = 7.4): 2.966891
• Log P: 2.9668932
• Molar Refractivity: 62.8871 cm^3
• Polarizability: 23.130508 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%