4-bromo-N-methylbenzamide

• ChemBase ID: 57317
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: C(=O)(c1ccc(cc1)Br)NC
• Canonical SMILES: CNC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C8H8BrNO/c1-10-8(11)6-2-4-7(9)5-3-6/h2-5H,1H3,(H,10,11)
• InChIKey: DXCFWNVWQTYPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-methylbenzamide
• IUPAC Traditional name: 4-bromo-N-methylbenzamide
• Synonyms: 4-Bromo-N-methylbenzamide; 4-Bromo-N-methylbenzamide 98%

Database IDs

• CAS Number: 27466-83-7
• MDL Number: MFCD00462943
• PubChem SID: 162062080
• PubChem CID: 186113

CALCULATED PROPERTIES

• Acid pKa: 14.705725
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8163146
• LogD (pH = 7.4): 1.8163148
• Log P: 1.8163148
• Molar Refractivity: 47.6559 cm^3
• Polarizability: 17.850542 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false