N-(3-chloro-4-methoxyphenyl)-3-methylbenzamide

• ChemBase ID: 300395
• Molecular Formular: C15H14ClNO2
• Molecular Mass: 275.73016
• Monoisotopic Mass: 275.07130637
• SMILES: Cc1cccc(c1)C(=O)Nc1ccc(c(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C15H14ClNO2/c1-10-4-3-5-11(8-10)15(18)17-12-6-7-14(19-2)13(16)9-12/h3-9H,1-2H3,(H,17,18)
• InChIKey: BMSSBYAWBRYZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 413582-01-1
• MDL Number: MFCD00425024

CALCULATED PROPERTIES

• Acid pKa: 13.745953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.024925
• LogD (pH = 7.4): 4.024925
• Log P: 4.024925
• Molar Refractivity: 77.9007 cm^3
• Polarizability: 29.103416 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%