Dimethylvinphos, (E)- , CAS No.71363-52-5

CAS: 71363-52-5 Cat. No.: D952429 EC Number: 805-391-9 PubChem CID: 12573513

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COP(=O)(OC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl
• IUPAC Name: [(E)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] dimethyl phosphate
• InChIKey: QSGNQELHULIMSJ-UXBLZVDNSA-N
• INCHI: 1S/C10H10Cl3O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3/b10-6+
• Isomeric SMILES: COP(=O)(OC)O/C(=C/Cl)/C1=C(C=C(C=C1)Cl)Cl
• Alternate CAS: 71363-52-5,2274-67-1
• PubChem CID: 12573513
• MeSH Entry Terms: dimethylvinphos

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Styrenes Dialkyl phosphates Aryl chlorides Vinyl chlorides Chloroalkenes Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - 1,3-dichlorobenzene - Dialkyl phosphate - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Aryl halide - Aryl chloride - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 331.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 329.938 Da
• Monoisotopic Mass: 329.938 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 342.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1