N-[2-(benzyloxy)phenyl]-2-bromoacetamide

• ChemBase ID: 32292
• Molecular Formular: C15H14BrNO2
• Molecular Mass: 320.18116
• Monoisotopic Mass: 319.02079069
• SMILES: N(c1c(OCc2ccccc2)cccc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)Nc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C15H14BrNO2/c16-10-15(18)17-13-8-4-5-9-14(13)19-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18)
• InChIKey: NPLVWVVFXYLAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(benzyloxy)phenyl]-2-bromoacetamide
• IUPAC Traditional name: N-[2-(benzyloxy)phenyl]-2-bromoacetamide
• Synonyms: N-[2-(Benzyloxy)phenyl]-2-bromoacetamide

Database IDs

• MDL Number: MFCD12026574
• PubChem SID: 160995599
• PubChem CID: 23625047

CALCULATED PROPERTIES

• Acid pKa: 12.120649
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.500597
• LogD (pH = 7.4): 3.5005894
• Log P: 3.500597
• Molar Refractivity: 79.7335 cm^3
• Polarizability: 29.9621 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false