2-bromo-N-methylbenzamide

• ChemBase ID: 72248
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: c1(C(=O)NC)c(Br)cccc1
• Canonical SMILES: CNC(=O)c1ccccc1Br
• InChI: InChI=1S/C8H8BrNO/c1-10-8(11)6-4-2-3-5-7(6)9/h2-5H,1H3,(H,10,11)
• InChIKey: FKVCJQNPXXXZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-methylbenzamide
• IUPAC Traditional name: 2-bromo-N-methylbenzamide
• Synonyms: 2-Bromo-N-methylbenzamide; 2-Bromo-N-methylbenzamide; 2-Bromo-N-methylbenzamide 98%; 2-溴-N-甲基苯甲酰胺

Database IDs

• CAS Number: 61436-88-2
• MDL Number: MFCD00099250
• PubChem SID: 162037338
• PubChem CID: 264945

CALCULATED PROPERTIES

• Acid pKa: 13.468613
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8163147
• LogD (pH = 7.4): 1.8163145
• Log P: 1.8163148
• Molar Refractivity: 47.6559 cm^3
• Polarizability: 17.853456 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-146°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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%; 99%