N-(3-chloro-4-methoxyphenyl)-2-methoxybenzamide

• ChemBase ID: 300331
• Molecular Formular: C15H14ClNO3
• Molecular Mass: 291.72956
• Monoisotopic Mass: 291.06622099
• SMILES: COc1ccccc1C(=O)Nc1ccc(c(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C15H14ClNO3/c1-19-13-6-4-3-5-11(13)15(18)17-10-7-8-14(20-2)12(16)9-10/h3-9H,1-2H3,(H,17,18)
• InChIKey: XHCTZCVAZWKJCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-2-methoxybenzamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-2-methoxybenzamide
• Synonyms: N-(3-Chloro-4-methoxyphenyl)-2-methoxybenzamide

Database IDs

• CAS Number: 331446-79-8
• MDL Number: MFCD01076856

CALCULATED PROPERTIES

• Acid pKa: 12.857179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3538327
• LogD (pH = 7.4): 3.3538313
• Log P: 3.3538327
• Molar Refractivity: 79.3227 cm^3
• Polarizability: 29.874302 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• 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%