sodium 3-nitrobenzene-1-sulfonate

• ChemBase ID: 107394
• Molecular Formular: C6H4NNaO5S
• Molecular Mass: 225.15443
• Monoisotopic Mass: 224.97078751
• SMILES: [Na+].[O-][N+](=O)c1cccc(c1)S(=O)(=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C6H5NO5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,10,11,12);/q;+1/p-1
• InChIKey: LJRGBERXYNQPJI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-nitrobenzene-1-sulfonate
• IUPAC Traditional name: sodium 3-nitrobenzenesulfonate; potassium 3-nitrobenzenesulfonate
• Synonyms: 3-Nitrobenzenesulfonic acid sodium salt; Sodium 3-nitrobenzenesulfonate; m-NITROBENZENESULFONIC ACID, SODIUM SALT; 3-Nitrobenzenesulfonic acid sodium salt hydrate; 间硝基苯磺酸 钠盐; 3-硝基苯磺酸钠

Database IDs

• CAS Number: 127-68-4
• EC Number: 204-857-3
• MDL Number: MFCD00007490
• Beilstein Number: 3639982
• PubChem SID: 24853484; 162093450
• PubChem CID: 31389

CALCULATED PROPERTIES

• Acid pKa: -2.9313974
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2822617
• LogD (pH = 7.4): -1.2822621
• Log P: 1.0941367
• Molar Refractivity: 41.8793 cm^3
• Polarizability: 16.912415 Å^3
• Polar Surface Area: 100.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 350°C
• Flash Point: 100 °C; 212 °F

Safety Information

• Storage Warning: Hygroscopic
• RTECS: DB7195000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36-43; R:36-43
• Safety Statements: 24-26-37; S:24-26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319; H319-H317
• GHS Precautionary statements: P261-P280-P305+P351+P338-P302+P352-P321-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%; 98%, water <2%
• Linear Formula: O2NC6H4SO3Na

DETAILS

MP Biomedicals - 05203525

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 225193

Packaging
100, 500 g in poly bottle