4-nitrobenzamide

• ChemBase ID: 84743
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: [N+](=O)(c1ccc(cc1)C(=O)N)[O-]
• Canonical SMILES: NC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)
• InChIKey: ZESWUEBPRPGMTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzamide
• IUPAC Traditional name: 4-nitrobenzamide
• Synonyms: 4-Carbamoylnitrobenzene; 4-Nitrobenzamide; 4-Nitrobenzamide; 4-硝基苯甲酰胺

Database IDs

• CAS Number: 619-80-7
• EC Number: 210-613-7
• MDL Number: MFCD00007994
• Beilstein Number: 639263
• PubChem SID: 162071859; 24851375
• PubChem CID: 12091

CALCULATED PROPERTIES

• Acid pKa: 13.241689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76387006
• LogD (pH = 7.4): 0.76387084
• Log P: 0.7638703
• Molar Refractivity: 41.4569 cm^3
• Polarizability: 15.119337 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-202°C; 199-201 °C(lit.); 199-201°C

Safety Information

• Storage Warning: Harfmul/Irritant
• RTECS: CV5601000
• European Hazard Symbols: Toxic (T); X
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 23/24/25
• Safety Statements: 26-36/37; 27-28-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P311; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: 98%; 98+%
• Linear Formula: O2NC6H4CONH2

DETAILS

Sigma Aldrich - 189286

Packaging
25 g in poly bottle
5 g in glass bottle