N-(3,4-dimethylphenyl)-3-methylbenzamide

• ChemBase ID: 301104
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: Cc1cccc(c1)C(=O)Nc1ccc(c(c1)C)C
• Canonical SMILES: Cc1cccc(c1)C(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H17NO/c1-11-5-4-6-14(9-11)16(18)17-15-8-7-12(2)13(3)10-15/h4-10H,1-3H3,(H,17,18)
• InChIKey: NLVDLHCAQOOWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-3-methylbenzamide
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-3-methylbenzamide
• Synonyms: 3-Methyl-N-(3,4-dimethylphenyl)benzamide

Database IDs

• CAS Number: 284668-70-8
• MDL Number: MFCD00784142

CALCULATED PROPERTIES

• Acid pKa: 14.691505
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.605395
• LogD (pH = 7.4): 4.605395
• Log P: 4.605395
• Molar Refractivity: 76.7151 cm^3
• Polarizability: 28.25595 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%