3-methyl-4-nitrobenzamide

• ChemBase ID: 87016
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: [N+](=O)(c1c(cc(cc1)C(=O)N)C)[O-]
• Canonical SMILES: NC(=O)c1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O3/c1-5-4-6(8(9)11)2-3-7(5)10(12)13/h2-4H,1H3,(H2,9,11)
• InChIKey: BCAAGQMIPKPDDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99584-85-7
• EC Number: 000-000-0
• MDL Number: MFCD00031468
• Beilstein Number: 2264048
• PubChem SID: 162074132
• PubChem CID: 595900

CALCULATED PROPERTIES

• Acid pKa: 13.357907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2772914
• LogD (pH = 7.4): 1.2772921
• Log P: 1.2772917
• Molar Refractivity: 46.4981 cm^3
• Polarizability: 16.868874 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• 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: 97%