tert-butyl N-(4-nitrophenyl)carbamate

• ChemBase ID: 52949
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: c1cc(ccc1NC(=O)OC(C)(C)C)[N+](=O)[O-]
• Canonical SMILES: O=C(Nc1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C11H14N2O4/c1-11(2,3)17-10(14)12-8-4-6-9(7-5-8)13(15)16/h4-7H,1-3H3,(H,12,14)
• InChIKey: XZBFRRXPMQLVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-nitrophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-nitrophenyl)carbamate
• Synonyms: tert-Butyl 4-nitrophenylcarbamate

Database IDs

• CAS Number: 18437-63-3
• MDL Number: MFCD01006654
• PubChem SID: 162057712
• PubChem CID: 545874

CALCULATED PROPERTIES

• Acid pKa: 12.634248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.824191
• LogD (pH = 7.4): 2.8241887
• Log P: 2.824191
• Molar Refractivity: 63.6749 cm^3
• Polarizability: 23.348602 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%