N-[(3-bromophenyl)methyl]acetamide

• ChemBase ID: 286505
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: C(=O)(NCc1cc(Br)ccc1)C
• Canonical SMILES: CC(=O)NCc1cccc(c1)Br
• InChI: InChI=1S/C9H10BrNO/c1-7(12)11-6-8-3-2-4-9(10)5-8/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: UVPIDNMBEZYIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-bromophenyl)methyl]acetamide
• IUPAC Traditional name: N-[(3-bromophenyl)methyl]acetamide
• Synonyms: N-[(3-bromophenyl)methyl]acetamide; N-(3-bromobenzyl)acetamide

Database IDs

• CAS Number: 337535-82-7
• MDL Number: MFCD08569828
• PubChem SID: 180672036
• PubChem CID: 12175281

CALCULATED PROPERTIES

• Acid pKa: 14.540616
• 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: 19.858395 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.813

Product Information

• Purity: 95%