Sodium p-toluenesulfonate - ≥96% , CAS No.657-84-1

CAS: 657-84-1 Cat. No.: T108370 Molecular Weight: 194.18 Beilstein Registry Number: 3637479 EC Number: 211-522-5 PubChem CID: 3720192

GRADE & PURITY ≥96%

Synonyms

4-Toluenesulfonic acid sodium salt | Q16585175 | EC 211-522-5 | KVCGISUBCHHTDD-UHFFFAOYSA-M | Methylbenzenesulfonic acid, sodium salt | NCGC00255749-01 | sodium;4-methylbenzenesulfonate | NSC 203318 | SCHEMBL57154 | sodium p-toluenesulphonate | MFCD000643

Storage

Room temperature

Shipped In

Normal

Overview

Usually used as a supporting electrolyte for depositing polypyrrole membranes, ang also used as a solute to study the performance of resin particles.

Specifications

Synonyms

4-Toluenesulfonic acid sodium salt | Q16585175 | EC 211-522-5 | KVCGISUBCHHTDD-UHFFFAOYSA-M | Methylbenzenesulfonic acid, sodium salt | NCGC00255749-01 | sodium;4-methylbenzenesulfonate | NSC 203318 | SCHEMBL57154 | sodium p-toluenesulphonate | MFCD000643

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504762686
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762686
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;4-methylbenzenesulfonate
• InChIKey: KVCGISUBCHHTDD-UHFFFAOYSA-M
• INCHI: 1S/C7H8O3S.Na/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);/q;+1/p-1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
• WGK Germany: 1
• RTECS: XT7350000
• PubChem CID: 3720192
• Molecular Weight: 194.18
• Beilstein: 3637479
• Reaxy-Rn: 3637479

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: p-Methylbenzenesulfonates
• Alternative Parents: Tosyl compounds Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Toluene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic alkali metal salt - Organic oxide - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Organic sodium salt - Organic salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• 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

• Sensitivity: Moisture sensitive.
• Flash Point(°F): 932 °F
• Flash Point(°C): ≥500℃
• Molecular Weight: 194.190 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 194.001 Da
• Monoisotopic Mass: 194.001 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 211.000
• 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

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