2-chloro-N-ethyl-N-(3-methylphenyl)benzamide

• ChemBase ID: 300889
• Molecular Formular: C16H16ClNO
• Molecular Mass: 273.75734
• Monoisotopic Mass: 273.09204182
• SMILES: CCN(c1cccc(c1)C)C(=O)c1ccccc1Cl
• Canonical SMILES: CCN(C(=O)c1ccccc1Cl)c1cccc(c1)C
• InChI: InChI=1S/C16H16ClNO/c1-3-18(13-8-6-7-12(2)11-13)16(19)14-9-4-5-10-15(14)17/h4-11H,3H2,1-2H3
• InChIKey: YFBNVKAYRHEGFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-ethyl-N-(3-methylphenyl)benzamide
• IUPAC Traditional name: 2-chloro-N-ethyl-N-(3-methylphenyl)benzamide
• Synonyms: 2-Chloro-N-ethyl-N-(3-methylphenyl)benzamide

Database IDs

• CAS Number: 1018134-12-7
• MDL Number: MFCD22683085

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4034705
• LogD (pH = 7.4): 4.4034705
• Log P: 4.4034705
• Molar Refractivity: 79.302 cm^3
• Polarizability: 30.263336 Å^3
• Polar Surface Area: 20.31 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%