Ethylenediamine p-toluenesulphonate - ≥95% , CAS No.14034-59-4

CAS: 14034-59-4 Cat. No.: E1015462 EC Number: 810-688-1 PubChem CID: 225030

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.C(CN)N
• IUPAC Name: ethane-1,2-diamine;4-methylbenzenesulfonic acid
• InChIKey: HVCCFMAPGCBCHZ-UHFFFAOYSA-N
• INCHI: 1S/C7H8O3S.C2H8N2/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-4/h2-5H,1H3,(H,8,9,10);1-4H2
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C(CN)N
• Alternate CAS: 7294-10-2,14034-59-4,14034-59-4
• PubChem CID: 225030
• NSC Number: 14086

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Primary amines
          • Level6 Monoalkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Primary amines
• Direct Parent: Monoalkylamines
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Organopnictogen compound - Hydrocarbon derivative - Primary aliphatic amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine 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

• Molecular Weight: 232.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 232.088 Da
• Monoisotopic Mass: 232.088 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 212.000
• 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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