Poly(2,6-naphthalenevinylene) , CAS No.124825-04-3

CAS: 124825-04-3 Cat. No.: P486588 PubChem CID: 448400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)CCOP(=O)(O)OP(=O)(O)O
• IUPAC Name: 3-methylbutyl phosphono hydrogen phosphate
• InChIKey: IPFXNYPSBSIFOB-UHFFFAOYSA-N
• INCHI: 1S/C5H14O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)
• Isomeric SMILES: CC(C)CCOP(=O)(O)OP(=O)(O)O
• PubChem CID: 448400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 248.110 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 248.021 Da
• Monoisotopic Mass: 248.021 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 257.000
• 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