N-[(4-bromophenyl)methyl]acetamide

• ChemBase ID: 235539
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: C(=O)(NCc1ccc(Br)cc1)C
• Canonical SMILES: CC(=O)NCc1ccc(cc1)Br
• InChI: InChI=1S/C9H10BrNO/c1-7(12)11-6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: HBBBWKUVJSIFKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-bromophenyl)methyl]acetamide
• IUPAC Traditional name: N-[(4-bromophenyl)methyl]acetamide
• Synonyms: N-[(4-bromophenyl)methyl]acetamide

Database IDs

• MDL Number: MFCD14659390
• PubChem SID: 164291449
• PubChem CID: 15640188

CALCULATED PROPERTIES

• Acid pKa: 14.540674
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6866134
• LogD (pH = 7.4): 1.6866134
• Log P: 1.6866134
• Molar Refractivity: 51.598 cm^3
• Polarizability: 19.858368 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.813

Product Information

• Purity: 95%