2-chloro-N-(3,4-dimethylphenyl)benzamide

• ChemBase ID: 300472
• Molecular Formular: C15H14ClNO
• Molecular Mass: 259.73076
• Monoisotopic Mass: 259.07639175
• SMILES: Cc1ccc(cc1C)NC(=O)c1ccccc1Cl
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C15H14ClNO/c1-10-7-8-12(9-11(10)2)17-15(18)13-5-3-4-6-14(13)16/h3-9H,1-2H3,(H,17,18)
• InChIKey: JSBARNARTCXPMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,4-dimethylphenyl)benzamide
• IUPAC Traditional name: 2-chloro-N-(3,4-dimethylphenyl)benzamide
• Synonyms: 2-Chloro-N-(3,4-dimethylphenyl)benzamide

Database IDs

• CAS Number: 136926-07-3
• MDL Number: MFCD00018257

CALCULATED PROPERTIES

• Acid pKa: 13.721658
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.696018
• LogD (pH = 7.4): 4.6960177
• Log P: 4.696018
• Molar Refractivity: 76.4787 cm^3
• Polarizability: 28.34331 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%