tert-butyl N-(2-formylphenyl)carbamate

• ChemBase ID: 797781
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: N(C(=O)OC(C)(C)C)c1c(cccc1)C=O
• Canonical SMILES: O=Cc1ccccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15NO3/c1-12(2,3)16-11(15)13-10-7-5-4-6-9(10)8-14/h4-8H,1-3H3,(H,13,15)
• InChIKey: DHALMIBUKCNMLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-formylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-formylphenyl)carbamate
• Synonyms: (2-Formyl-phenyl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 74965-38-1

CALCULATED PROPERTIES

• Acid pKa: 12.3623705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5967093
• LogD (pH = 7.4): 2.5967047
• Log P: 2.5967093
• Molar Refractivity: 62.9342 cm^3
• Polarizability: 23.327168 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%