tert-butyl N-[(4-bromophenyl)methyl]carbamate

• ChemBase ID: 287510
• Molecular Formular: C12H16BrNO2
• Molecular Mass: 286.16494
• Monoisotopic Mass: 285.03644076
• SMILES: O=C(OC(C)(C)C)NCc1ccc(Br)cc1
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(cc1)Br
• InChI: InChI=1S/C12H16BrNO2/c1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3,(H,14,15)
• InChIKey: DJNCXSGGAMADNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-bromophenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-bromophenyl)methyl]carbamate
• Synonyms: tert-Butyl 4-bromobenzylcarbamate; (4-BROMO-BENZYL)-CARBAMIC ACID TERT-BUTYL ESTER; tert-butyl (4-bromobenzyl)carbamate

Database IDs

• CAS Number: 68819-84-1
• MDL Number: MFCD08703140
• PubChem SID: 180673041
• PubChem CID: 12453839

CALCULATED PROPERTIES

• Acid pKa: 13.69182
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3598642
• LogD (pH = 7.4): 3.359864
• Log P: 3.3598642
• Molar Refractivity: 67.0272 cm^3
• Polarizability: 26.067795 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%