tert-butyl N-(4-acetylphenyl)carbamate

• ChemBase ID: 309113
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C13H17NO3/c1-9(15)10-5-7-11(8-6-10)14-12(16)17-13(2,3)4/h5-8H,1-4H3,(H,14,16)
• InChIKey: IVUDQEZQKBKXCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-acetylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-acetylphenyl)carbamate
• Synonyms: TERT-BUTYL 4-ACETYLPHENYLCARBAMATE; tert-butyl (4-acetylphenyl)carbamate

Database IDs

• CAS Number: 232597-42-1
• MDL Number: MFCD09817646

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4418545
• LogD (pH = 7.4): 2.4418528
• Log P: 2.4418545
• Molar Refractivity: 66.753 cm^3
• Polarizability: 25.161787 Å^3
• Polar Surface Area: 55.4 Å^2
• Acid pKa: 12.766775
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%