ethyl N-(4-bromophenyl)carbamate

• ChemBase ID: 259489
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(=O)(Nc1ccc(Br)cc1)OCC
• Canonical SMILES: CCOC(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C9H10BrNO2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: ZETBYFYOBYYVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00017808
• PubChem SID: 164315399
• PubChem CID: 263217

CALCULATED PROPERTIES

• Acid pKa: 13.021257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.955808
• LogD (pH = 7.4): 2.955807
• Log P: 2.955808
• Molar Refractivity: 54.916 cm^3
• Polarizability: 20.613369 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 3.213

Product Information

• Purity: 95%