4-methyl-3-nitrobenzamide

• ChemBase ID: 302532
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: Cc1ccc(cc1[N+](=O)[O-])C(=O)N
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C)C(=O)N
• InChI: InChI=1S/C8H8N2O3/c1-5-2-3-6(8(9)11)4-7(5)10(12)13/h2-4H,1H3,(H2,9,11)
• InChIKey: YEUGEQUFPMJGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-nitrobenzamide
• IUPAC Traditional name: 4-methyl-3-nitrobenzamide
• Synonyms: 4-Methyl-3-nitrobenzamide; 4-甲基-3-硝基苯甲酰胺

Database IDs

• CAS Number: 19013-11-7
• EC Number: 242-752-4
• MDL Number: MFCD00027392
• Beilstein Number: 2102644

CALCULATED PROPERTIES

• Acid pKa: 13.530628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2772913
• LogD (pH = 7.4): 1.277292
• Log P: 1.2772917
• Molar Refractivity: 46.4981 cm^3
• Polarizability: 16.868464 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-167°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%