3-nitrobenzamide

• ChemBase ID: 79334
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: [N+](=O)(c1cccc(c1)C(=O)N)[O-]
• Canonical SMILES: NC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)
• InChIKey: KWAYEPXDGHYGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrobenzamide
• IUPAC Traditional name: M-nitrobenzamide
• Synonyms: 3-Nitrobenzamide; 3-nitrobenzamide; 3-硝基苯甲酰胺

Database IDs

• CAS Number: 645-09-0
• EC Number: 211-431-0
• MDL Number: MFCD00007984
• Beilstein Number: 777185
• PubChem SID: 162044097; 24851394
• PubChem CID: 12576

CALCULATED PROPERTIES

• Acid pKa: 13.180726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76387
• LogD (pH = 7.4): 0.76387095
• Log P: 0.7638703
• Molar Refractivity: 41.4569 cm^3
• Polarizability: 15.119059 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-143 °C(lit.); 140-143°C

Safety Information

• RTECS: CV5601250
• European Hazard Symbols: X
• German water hazard class: 3
• 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%
• Linear Formula: O2NC6H4CONH2

DETAILS

Sigma Aldrich - 189758

Packaging
25 g in poly bottle