tert-butyl N-(4-bromo-2-methylphenyl)carbamate

• ChemBase ID: 73777
• Molecular Formular: C12H16BrNO2
• Molecular Mass: 286.16494
• Monoisotopic Mass: 285.03644076
• SMILES: Brc1cc(c(cc1)NC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1C)Br
• InChI: InChI=1S/C12H16BrNO2/c1-8-7-9(13)5-6-10(8)14-11(15)16-12(2,3)4/h5-7H,1-4H3,(H,14,15)
• InChIKey: ZMUXMKPOXRAYSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-bromo-2-methylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-bromo-2-methylphenyl)carbamate
• Synonyms: 4-Bromo-N-tert-butoxycarbonyl-2-methylaniline; 4-Bromo-2-methylaniline, BOC protected

Database IDs

• MDL Number: MFCD01765429
• PubChem SID: 162038696
• PubChem CID: 2735638

CALCULATED PROPERTIES

• Acid pKa: 13.07774
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.166381
• LogD (pH = 7.4): 4.16638
• Log P: 4.166381
• Molar Refractivity: 69.0142 cm^3
• Polarizability: 25.986668 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-162°C

Safety Information

• Storage Warning: Irritant