N-(4-chloro-2-methylphenyl)-3-methylbenzamide

• ChemBase ID: 300908
• Molecular Formular: C15H14ClNO
• Molecular Mass: 259.73076
• Monoisotopic Mass: 259.07639175
• SMILES: Cc1cccc(c1)C(=O)Nc1ccc(cc1C)Cl
• Canonical SMILES: Clc1ccc(c(c1)C)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C15H14ClNO/c1-10-4-3-5-12(8-10)15(18)17-14-7-6-13(16)9-11(14)2/h3-9H,1-2H3,(H,17,18)
• InChIKey: WBGJKKUUNHEWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-methylphenyl)-3-methylbenzamide
• IUPAC Traditional name: N-(4-chloro-2-methylphenyl)-3-methylbenzamide
• Synonyms: N-(4-Chloro-2-methylphenyl)-3-methylbenzamide

Database IDs

• CAS Number: 349090-12-6
• MDL Number: MFCD00783697

CALCULATED PROPERTIES

• Acid pKa: 14.140617
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.696018
• LogD (pH = 7.4): 4.696018
• Log P: 4.696018
• Molar Refractivity: 76.4787 cm^3
• Polarizability: 28.322512 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%