tert-butyl N-(2-fluoro-4-formylphenyl)carbamate

• ChemBase ID: 800909
• Molecular Formular: C12H14FNO3
• Molecular Mass: 239.2428632
• Monoisotopic Mass: 239.09577153
• SMILES: N(C(=O)OC(C)(C)C)c1c(cc(cc1)C=O)F
• Canonical SMILES: O=Cc1ccc(c(c1)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H14FNO3/c1-12(2,3)17-11(16)14-10-5-4-8(7-15)6-9(10)13/h4-7H,1-3H3,(H,14,16)
• InChIKey: QQWNYOVSVMTGAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-fluoro-4-formylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-fluoro-4-formylphenyl)carbamate
• Synonyms: (2-Fluoro-4-formyl-phenyl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 865450-09-5

CALCULATED PROPERTIES

• Acid pKa: 11.834822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.739411
• LogD (pH = 7.4): 2.739396
• Log P: 2.7394114
• Molar Refractivity: 63.1506 cm^3
• Polarizability: 23.054731 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%