Sodium p-toluenesulfinate - Anhydrous, ≥98% , CAS No.824-79-3

CAS: 824-79-3 Cat. No.: S100400 Molecular Weight: 178.18 Beilstein Registry Number: 3574490 EC Number: 212-538-5 PubChem CID: 2723791

GRADE & PURITY Anhydrous Grade, ≥98%

Synonyms

Benzenesulfinic acid, 4-methyl-, sodium salt (1:1) | BP-12582 | EINECS 212-538-5 | sodium 4-methylbenzene-1-sulfinate | AC8095 | 7CKU5W4TRM | AKOS015960846 | Q27268078 | sodium;4-methylbenzenesulfinate | NSC 4871 | STR01406 | Z104501328 | 4-toluenesulfina

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzenesulfinic acid, 4-methyl-, sodium salt (1:1) | BP-12582 | EINECS 212-538-5 | sodium 4-methylbenzene-1-sulfinate | AC8095 | 7CKU5W4TRM | AKOS015960846 | Q27268078 | sodium;4-methylbenzenesulfinate | NSC 4871 | STR01406 | Z104501328 | 4-toluenesulfina

Specifications & Purity

Anhydrous, ≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Grade

Anhydrous Grade

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504760811
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760811
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)[O-].[Na+]
• IUPAC Name: sodium;4-methylbenzenesulfinate
• InChIKey: KFZUDNZQQCWGKF-UHFFFAOYSA-M
• INCHI: 1S/C7H8O2S.Na/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9);/q;+1/p-1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)[O-].[Na+]
• WGK Germany: 2
• RTECS: XT4725000
• Alternate CAS: 207801-20-5
• PubChem CID: 2723791
• Molecular Weight: 178.18
• Beilstein: 3574490

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Sulfinic acids and derivatives Organosulfur compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Sulfinic acid derivative - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
• 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 (partly).
• Sensitivity: Hygroscopic
• Melt Point(°C): >300°C
• Molecular Weight: 178.190 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 178.006 Da
• Monoisotopic Mass: 178.006 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 132.000
• 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

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