benzyl N-[(2-bromophenyl)methyl]carbamate

• ChemBase ID: 811901
• Molecular Formular: C15H14BrNO2
• Molecular Mass: 320.18116
• Monoisotopic Mass: 319.02079069
• SMILES: N(C(=O)OCc1ccccc1)Cc1c(cccc1)Br
• Canonical SMILES: O=C(NCc1ccccc1Br)OCc1ccccc1
• InChI: InChI=1S/C15H14BrNO2/c16-14-9-5-4-8-13(14)10-17-15(18)19-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18)
• InChIKey: MZJVUNATGWJVGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2-bromophenyl)methyl]carbamate
• IUPAC Traditional name: benzyl N-[(2-bromophenyl)methyl]carbamate
• Synonyms: (2-BROMO-BENZYL)-CARBAMIC ACID BENZYL ESTER

Database IDs

• CAS Number: 887591-90-4

CALCULATED PROPERTIES

• Acid pKa: 13.607496
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.030378
• LogD (pH = 7.4): 4.0303774
• Log P: 4.030378
• Molar Refractivity: 77.8342 cm^3
• Polarizability: 30.07559 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%