Sodium 2-Chlorotoluene-4-sulfonate - ≥95%(T) , CAS No.5138-91-0

CAS: 5138-91-0 Cat. No.: S161155 Peso molecular: 228.62 PubChem CID: 23678886

GRADE & PURITY ≥95%(T)

Synonyms

AKOS027327426 | Sodium3-Chloro-4-methylbenzenesulfonate | A871295 | sodium;3-chloro-4-methylbenzenesulfonate | EINECS 225-901-8 | sodium 3-chloro-4-methylbenzene-1-sulfonate | Sodium 3-Chloro-4-methylbenzenesulfonate | Sodium 3-chlorotoluene-4-sulfonate |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS027327426 | Sodium3-Chloro-4-methylbenzenesulfonate | A871295 | sodium;3-chloro-4-methylbenzenesulfonate | EINECS 225-901-8 | sodium 3-chloro-4-methylbenzene-1-sulfonate | Sodium 3-Chloro-4-methylbenzenesulfonate | Sodium 3-chlorotoluene-4-sulfonate |

Especificaciones y pureza

≥95%(T)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%(T)

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)S(=O)(=O)[O-])Cl.[Na+]
• IUPAC Name: sodium;3-chloro-4-methylbenzenesulfonate
• InChIKey: FQFDFCOTXFCZMB-UHFFFAOYSA-M
• INCHI: 1S/C7H7ClO3S.Na/c1-5-2-3-6(4-7(5)8)12(9,10)11;/h2-4H,1H3,(H,9,10,11);/q;+1/p-1
• Isómeros SMILES: CC1=C(C=C(C=C1)S(=O)(=O)[O-])Cl.[Na+]
• PubChem CID: 23678886
• Peso molecular: 228.62
• Reaxy-Rn: 13439298

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Methylbenzenesulfonates
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Toluenes Chlorobenzenes Aryl chlorides Sulfonyls Organosulfonic acids Organic metal halides Organochlorides Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methylbenzenesulfonate - Benzenesulfonyl group - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Chlorobenzene - Halobenzene - Toluene - Aryl chloride - Aryl halide - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic metal halide - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Organosulfur compound - Organochloride - Organohalogen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 228.630 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 227.962 Da
• Monoisotopic Mass: 227.962 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 249.000
• 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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