benzyl N-[4-(2-bromoacetyl)phenyl]carbamate

• ChemBase ID: 293430
• Molecular Formular: C16H14BrNO3
• Molecular Mass: 348.19126
• Monoisotopic Mass: 347.01570531
• SMILES: O=C(OCc1ccccc1)Nc1ccc(C(=O)CBr)cc1
• Canonical SMILES: BrCC(=O)c1ccc(cc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C16H14BrNO3/c17-10-15(19)13-6-8-14(9-7-13)18-16(20)21-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,20)
• InChIKey: SGOOUOYLZRYRQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[4-(2-bromoacetyl)phenyl]carbamate
• IUPAC Traditional name: benzyl N-[4-(2-bromoacetyl)phenyl]carbamate
• Synonyms: Benzyl (4-(2-bromoacetyl)phenyl)carbamate

Database IDs

• CAS Number: 157014-41-0
• MDL Number: MFCD05663954
• PubChem SID: 180678961
• PubChem CID: 18981260

CALCULATED PROPERTIES

• Acid pKa: 12.752024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.835207
• LogD (pH = 7.4): 3.835205
• Log P: 3.835207
• Molar Refractivity: 85.2967 cm^3
• Polarizability: 31.914892 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%