N-(3,4-dimethylphenyl)-2-methoxybenzamide

• ChemBase ID: 300854
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: Cc1ccc(cc1C)NC(=O)c1ccccc1OC
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H17NO2/c1-11-8-9-13(10-12(11)2)17-16(18)14-6-4-5-7-15(14)19-3/h4-10H,1-3H3,(H,17,18)
• InChIKey: CENWKDRFRAVJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-2-methoxybenzamide
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-2-methoxybenzamide
• Synonyms: 2-Methoxy-N-(3,4-dimethylphenyl)benzamide

Database IDs

• CAS Number: 512842-15-8
• MDL Number: MFCD01152892

CALCULATED PROPERTIES

• Acid pKa: 13.8033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.934302
• LogD (pH = 7.4): 3.9343019
• Log P: 3.934302
• Molar Refractivity: 78.1371 cm^3
• Polarizability: 28.988274 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• 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%