Ethyl dihydrogen diphosphate , CAS No.20680-57-3

CAS: 20680-57-3 Cat. No.: E1307082 Fórmula: C₂H₈O₇P₂ Peso molecular: 206.03 PubChem CID: 448674

Storage

Room temperature

Shipped In

Normal

Specifications

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Nomes e identificadores

• Sorrisos canónicos: CCOP(=O)(O)OP(=O)(O)O
• IUPAC Name: ethyl phosphono hydrogen phosphate
• InChIKey: OJDJHGIXNZPZFD-UHFFFAOYSA-N
• INCHI: 1S/C2H8O7P2/c1-2-8-11(6,7)9-10(3,4)5/h2H2,1H3,(H,6,7)(H2,3,4,5)
• SMILES isoméricas: CCOP(=O)(O)OP(=O)(O)O
• PubChem CID: 448674
• Peso molecular: 206.03

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organic oxoanionic compounds
      • Subclass Organic pyrophosphates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organic oxoanionic compounds
• Subclass: Organic pyrophosphates
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic pyrophosphates
• Alternative Parents: Monoalkyl phosphates Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic pyrophosphate - Monoalkyl phosphate - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
• 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

Propriedades químicas e físicas

• Peso molecular: 206.030 g/mol
• XLogP3: -2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 205.975 Da
• Monoisotopic Mass: 205.975 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 204.000
• 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: 1