tert-butyl N-(2-fluoro-6-formylphenyl)carbamate

• ChemBase ID: 802742
• Molecular Formular: C12H14FNO3
• Molecular Mass: 239.2428632
• Monoisotopic Mass: 239.09577153
• SMILES: N(C(=O)OC(C)(C)C)c1c(cccc1C=O)F
• Canonical SMILES: O=Cc1cccc(c1NC(=O)OC(C)(C)C)F
• InChI: InChI=1S/C12H14FNO3/c1-12(2,3)17-11(16)14-10-8(7-15)5-4-6-9(10)13/h4-7H,1-3H3,(H,14,16)
• InChIKey: OGTSMYJQTZJPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-fluoro-6-formylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-fluoro-6-formylphenyl)carbamate
• Synonyms: TERT-BUTYL 2-FLUORO-6-FORMYLPHENYLCARBAMATE

Database IDs

• CAS Number: 844891-30-1

CALCULATED PROPERTIES

• Acid pKa: 11.607225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7394109
• LogD (pH = 7.4): 2.7393856
• Log P: 2.7394114
• Molar Refractivity: 63.1506 cm^3
• Polarizability: 23.056421 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%