2-Methylbenzenesulfonic Acid Dihydrate - ≥97% , CAS No.68066-37-5

CAS: 68066-37-5 Cat. No.: T336678 Peso molecular: 208.23

GRADE & PURITY ≥97%

Synonyms

2-Methylbenzene-1-sulfonic acid--water (1/2) | Benzenesulfonic acid, 2-methyl-, dihydrate | DTXSID80500417 | 2-METHYLBENZENESULFONIC ACID DIHYDRATE | methylbenzenesulfonic acid dihydrate | starbld0027894 | SCHEMBL3917281 | 2-methylbenzenesulfonic acid;dih

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

2-Methylbenzene-1-sulfonic acid--water (1/2) | Benzenesulfonic acid, 2-methyl-, dihydrate | DTXSID80500417 | 2-METHYLBENZENESULFONIC ACID DIHYDRATE | methylbenzenesulfonic acid dihydrate | starbld0027894 | SCHEMBL3917281 | 2-methylbenzenesulfonic acid;dih

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

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Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488198134
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198134
• Sonrisas canónicas: CC1=CC=CC=C1S(=O)(=O)O.O.O
• IUPAC Name: 2-methylbenzenesulfonic acid;dihydrate
• InChIKey: YRMUCUFPXSOGTE-UHFFFAOYSA-N
• INCHI: 1S/C7H8O3S.2H2O/c1-6-4-2-3-5-7(6)11(8,9)10;;/h2-5H,1H3,(H,8,9,10);2*1H2
• Isómeros SMILES: CC1=CC=CC=C1S(=O)(=O)O.O.O
• CAS alternativo: 88-20-0
• Peso molecular: 208.23

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: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Toluenes Sulfonyls Organosulfonic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Toluene - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Hygroscopic
• Peso molecular: 208.230 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 208.041 Da
• Monoisotopic Mass: 208.041 Da
• Topological Polar Surface Area: 64.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 214.000
• 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: 3

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