benzyl N-[(E)-2-(4-bromophenyl)ethenyl]carbamate

• ChemBase ID: 290219
• Molecular Formular: C16H14BrNO2
• Molecular Mass: 332.19186
• Monoisotopic Mass: 331.02079069
• SMILES: O=C(OCc1ccccc1)N/C=C/c1ccc(Br)cc1
• Canonical SMILES: O=C(OCc1ccccc1)N/C=C/c1ccc(cc1)Br
• InChI: InChI=1S/C16H14BrNO2/c17-15-8-6-13(7-9-15)10-11-18-16(19)20-12-14-4-2-1-3-5-14/h1-11H,12H2,(H,18,19)/b11-10+
• InChIKey: QTNNGECHOBOGOH-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(E)-2-(4-bromophenyl)ethenyl]carbamate
• IUPAC Traditional name: benzyl N-[(E)-2-(4-bromophenyl)ethenyl]carbamate
• Synonyms: Benzyl 4-bromostyrylcarbamate

Database IDs

• CAS Number: 1228957-12-7
• PubChem SID: 180675750
• PubChem CID: 53216882

CALCULATED PROPERTIES

• Acid pKa: 12.809909
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4137177
• LogD (pH = 7.4): 4.4137163
• Log P: 4.4137177
• Molar Refractivity: 82.6823 cm^3
• Polarizability: 31.726215 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%