2-nitrobenzamide

• ChemBase ID: 138759
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: c1ccc(c(c1)C(=O)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1C(=O)N
• InChI: InChI=1S/C7H6N2O3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H,(H2,8,10)
• InChIKey: KLGQWSOYKYFBTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrobenzamide
• IUPAC Traditional name: 2-nitrobenzamide
• Synonyms: 2-Nitrobenzamide; 2-硝基苯甲酰胺

Database IDs

• CAS Number: 610-15-1
• EC Number: 210-208-5
• MDL Number: MFCD00007976
• Beilstein Number: 1950928
• PubChem SID: 162233010; 24851486
• PubChem CID: 11876

CALCULATED PROPERTIES

• Acid pKa: 12.042158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7638704
• LogD (pH = 7.4): 0.7638791
• Log P: 0.7638703
• Molar Refractivity: 41.4569 cm^3
• Polarizability: 15.122678 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-178 °C(lit.); 174-178°C
• Boiling Point: 317 °C(lit.); 317°C

Safety Information

• RTECS: CV5600000
• European Hazard Symbols: X
• German water hazard class: 3
• 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: 98%
• Linear Formula: O2NC6H4CONH2

DETAILS

Sigma Aldrich - 191426

Packaging
10 g in poly bottle
50 g in glass bottle