N-[(2-bromophenyl)methyl]acetamide

• ChemBase ID: 297522
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: CC(=O)NCc1ccccc1Br
• Canonical SMILES: CC(=O)NCc1ccccc1Br
• InChI: InChI=1S/C9H10BrNO/c1-7(12)11-6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: BWFCPQHLMPFBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-bromophenyl)methyl]acetamide
• IUPAC Traditional name: N-[(2-bromophenyl)methyl]acetamide
• Synonyms: N-(2-Bromobenzyl)acetamide; N-(2-溴苯基)乙酰胺

Database IDs

• CAS Number: 74315-07-4
• MDL Number: MFCD00831169
• PubChem SID: 180683053
• PubChem CID: 2824953

CALCULATED PROPERTIES

• Acid pKa: 14.537943
• 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: 19.859192 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%