Sodium 3-nitrobenzenesulfonate - ≥99% , CAS No.127-68-4

CAS: 127-68-4 Cat. No.: S112893 Molecular Weight: 225.16 Beilstein Registry Number: 3639982 EC Number: 204-857-3 PubChem CID: 31389

GRADE & PURITY ≥99%

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

Argon charged,Room temperature

Shipped In

Normal

Overview

Sodium 3-nitrobenzenesulfonate (3-Nitrobenzenesulfonic acid sodium salt) was used in the synthesis of quinoline.

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

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504753470
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753470
• 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: water: 50 mg/mL, clear to slightly hazy, faintly yellow to yellow
• Sensitivity: Moisture sensitive.
• 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

1. Hongzhi Zhao, Kun Zhang, Kuanjun Fang, Furui Shi, Ying Pan, Fuyun Sun, Dezhen Wang, Ruyi Xie, Weichao Chen.  (2022)  Insights into coloration enhancement of mercerized cotton fabric on reactive dye digital inkjet printing.  RSC Advances,  12  (17): (10386-10394).  [PMID:35424988] [10.1039/D2RA01053D]

2. Rui Zhang, Feng Bao, Zhi-Huan Weng, Li-Shuai Zong, Jin-Yan Wang, Xi-Gao Jian.  (2021)  A bio-based N-heterocyclic poly(aryl ether ketone) with a high biomass content and superior properties prepared from two derivatives of guaiacol and 2,5-furandicarboxylic acid.  POLYMER DEGRADATION AND STABILITY,      [PMID:] [10.1016/j.polymdegradstab.2021.109792]

3. Yin Liu-Yi, Hu Yu-Feng, Wang Hai-Yan.  (2016)  The remarkable effect of organic salts on 1,3,5-trioxane synthesis.  Petroleum Science,  13  (4): (770-775).  [PMID:] [10.1007/s12182-016-0124-3]

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]