Sodium 3-nitrobenzenesulfonate - ≥95% , CAS No.127-68-4

CAS: 127-68-4 Cat. No.: S112892 Molecular Weight: 225.16 Beilstein Registry Number: 3639982 EC Number: 204-857-3 PubChem CID: 31389

GRADE & PURITY ≥95%

Synonyms

m-Nitrobenzenesulfonic acid, sodium salt | sodium 3-nitro-benzene sulfonate | Nitrobenzen-m-sulfonan sodny [Czech] | 3-nitro benzenesulfonic acid sodium salt | Nitrobenzen-m-sulfonan sodny | 1F11SXJ4C6 | 3-nitrobenzene sulfonic acid sodium salt | m-Nitrob

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

m-Nitrobenzenesulfonic acid, sodium salt | sodium 3-nitro-benzene sulfonate | Nitrobenzen-m-sulfonan sodny [Czech] | 3-nitro benzenesulfonic acid sodium salt | Nitrobenzen-m-sulfonan sodny | 1F11SXJ4C6 | 3-nitrobenzene sulfonic acid sodium salt | m-Nitrob

Specifications & Purity

≥95%

Storage

Desiccated, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
• IUPAC Name: sodium;3-nitrobenzenesulfonate
• InChIKey: LJRGBERXYNQPJI-UHFFFAOYSA-M
• 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
• Isomeric SMILES: C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
• RTECS: DB7195000
• PubChem CID: 31389
• Molecular Weight: 225.16
• Beilstein: 3639982
• Reaxy-Rn: 749773

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Nitrobenzenes Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Nitroaromatic compounds Sulfonyls Organosulfonic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - Nitrobenzene - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Nitroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic alkali metal salt - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organic sodium salt - Organic salt - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in water; Degree of Solubility in water: 277,000 mg/l 20 °C
• Sensitivity: Hygroscopic.
• Flash Point(°F): 212 °F
• Flash Point(°C): 100 °C - closed cup
• Melt Point(°C): 70°C
• Molecular Weight: 225.160 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 224.971 Da
• Monoisotopic Mass: 224.971 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 274.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

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4. Xin Zhang, Le Zhou, Yu Han, Zhi-Rong Fu, Yu-Wei Xiang, Bao-Ju Wang, Yong Luo.  (2025)  Synthesis of Co@NC catalyst from bamboo leaves for efficient hydrogenation of nitroaromatic sulfonic acid compounds.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2025.121294]