sodium 3-nitrobenzoate

• ChemBase ID: 151997
• Molecular Formular: C7H4NNaO4
• Molecular Mass: 189.10073
• Monoisotopic Mass: 189.00380189
• SMILES: c1cc(cc(c1)[N+](=O)[O-])C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1cccc(c1)[N+](=O)[O-].[Na+]
• InChI: InChI=1S/C7H5NO4.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-4H,(H,9,10);/q;+1/p-1
• InChIKey: MUADFEZFSKAZLT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-nitrobenzoate
• IUPAC Traditional name: sodium 3-nitrobenzoate
• Synonyms: Sodium 3-nitrobenzoate; 3-Nitrobenzoic acid sodium salt; Sodium 3-nitrobenzoate; 3-硝基苯甲酸 钠盐; 间硝基苯甲酸钠; 3-硝基苯甲酸钠水合物

Database IDs

• CAS Number: 827-95-2
• EC Number: 212-578-3
• MDL Number: MFCD00150535; MFCD00051097
• Beilstein Number: 4166479
• PubChem SID: 24886269; 162246143
• PubChem CID: 70014

CALCULATED PROPERTIES

• Acid pKa: 3.476582
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.44336382
• LogD (pH = 7.4): -1.8114347
• Log P: 1.570813
• Molar Refractivity: 50.4718 cm^3
• Polarizability: 14.560981 Å^3
• Polar Surface Area: 83.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: Flammable (F); X; Irritant (Xi)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-36/37/38; 22
• Safety Statements: 16-26-36; 36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315-H319-H335; H301
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: ≥95.0% (HPLC); 94%, may contain up to ca 10% water
• Linear Formula: 3-O2NC6H4CO2Na

DETAILS

Sigma Aldrich - 72915

Packaging
250 g in poly bottle