tert-butyl N-(3,4-difluoro-2-formylphenyl)carbamate

• ChemBase ID: 801679
• Molecular Formular: C12H13F2NO3
• Molecular Mass: 257.2333264
• Monoisotopic Mass: 257.08634972
• SMILES: N(C(=O)OC(C)(C)C)c1c(c(c(cc1)F)F)C=O
• Canonical SMILES: O=Cc1c(ccc(c1F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H13F2NO3/c1-12(2,3)18-11(17)15-9-5-4-8(13)10(14)7(9)6-16/h4-6H,1-3H3,(H,15,17)
• InChIKey: KJSHLMIOGHDRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3,4-difluoro-2-formylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3,4-difluoro-2-formylphenyl)carbamate
• Synonyms: TERT-BUTYL 3,4-DIFLUORO-2-FORMYLPHENYLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 12.306401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8821132
• LogD (pH = 7.4): 2.882108
• Log P: 2.8821132
• Molar Refractivity: 63.367 cm^3
• Polarizability: 22.846268 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%