2-chloro-N-(4-ethylphenyl)benzamide

• ChemBase ID: 300880
• Molecular Formular: C15H14ClNO
• Molecular Mass: 259.73076
• Monoisotopic Mass: 259.07639175
• SMILES: CCc1ccc(cc1)NC(=O)c1ccccc1Cl
• Canonical SMILES: CCc1ccc(cc1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C15H14ClNO/c1-2-11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)16/h3-10H,2H2,1H3,(H,17,18)
• InChIKey: RAXZYMXOFQWJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-ethylphenyl)benzamide
• IUPAC Traditional name: 2-chloro-N-(4-ethylphenyl)benzamide
• Synonyms: 2-Chloro-N-(4-ethylphenyl)benzamide

Database IDs

• CAS Number: 196804-12-3
• MDL Number: MFCD00090976

CALCULATED PROPERTIES

• Acid pKa: 13.507499
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6271653
• LogD (pH = 7.4): 4.627165
• Log P: 4.6271653
• Molar Refractivity: 76.0385 cm^3
• Polarizability: 28.42023 Å^3
• Polar Surface Area: 29.1 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%