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

• ChemBase ID: 300154
• Molecular Formular: C14H11ClN2O3
• Molecular Mass: 290.70174
• Monoisotopic Mass: 290.0458199
• SMILES: Cc1cccc(c1)NC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• Canonical SMILES: Cc1cccc(c1)NC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C14H11ClN2O3/c1-9-3-2-4-10(7-9)16-14(18)12-6-5-11(17(19)20)8-13(12)15/h2-8H,1H3,(H,16,18)
• InChIKey: VIQSGUZRECTJEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-methylphenyl)-4-nitrobenzamide
• IUPAC Traditional name: 2-chloro-N-(3-methylphenyl)-4-nitrobenzamide
• Synonyms: 2-Chloro-N-(3-methylphenyl)-4-nitrobenzamide; 2-Chloro-4-nitro-N-(m-tolyl)benzamide; 2-Chloro-4-nitro-N-(3-methylphenyl)benzamide

Database IDs

• MDL Number: MFCD00784494

CALCULATED PROPERTIES

• Acid pKa: 11.826407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1225805
• LogD (pH = 7.4): 4.1225653
• Log P: 4.122581
• Molar Refractivity: 78.7622 cm^3
• Polarizability: 28.493359 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36/37-60; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501; P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%