3-bromo-N-methylbenzamide

• ChemBase ID: 37659
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: C(=O)(c1cc(Br)ccc1)NC
• Canonical SMILES: CNC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C8H8BrNO/c1-10-8(11)6-3-2-4-7(9)5-6/h2-5H,1H3,(H,10,11)
• InChIKey: YBNPCJSZMYHDDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-methylbenzamide
• IUPAC Traditional name: 3-bromo-N-methylbenzamide
• Synonyms: 3-Bromo-N-methylbenzamide; 3-Bromo-N-methylbenzamide 98%

Database IDs

• CAS Number: 49834-22-2
• MDL Number: MFCD01060879
• PubChem SID: 161000966
• PubChem CID: 4294170

CALCULATED PROPERTIES

• Acid pKa: 14.576374
• 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: 17.85074 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
• TSCA Listed: false