methyl N-(4-bromophenyl)carbamate

• ChemBase ID: 273780
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: C(=O)(Nc1ccc(Br)cc1)OC
• Canonical SMILES: COC(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)10-7-4-2-6(9)3-5-7/h2-5H,1H3,(H,10,11)
• InChIKey: GLRFFVNPNGTCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(4-bromophenyl)carbamate
• IUPAC Traditional name: methyl N-(4-bromophenyl)carbamate
• Synonyms: methyl N-(4-bromophenyl)carbamate

Database IDs

• MDL Number: MFCD00017807
• PubChem SID: 164329690
• PubChem CID: 5203164

CALCULATED PROPERTIES

• Acid pKa: 13.031827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.599
• LogD (pH = 7.4): 2.598999
• Log P: 2.599
• Molar Refractivity: 50.1674 cm^3
• Polarizability: 18.807625 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.684

Product Information

• Purity: 95%