(E)-2-chloro-1-(2,4-dichlorophenyl)ethenyl bis(2H5)ethyl phosphate

• ChemBase ID: 164050
• Molecular Formular: C12H14Cl3O4P
• Molecular Mass: 359.569921
• Monoisotopic Mass: 357.9695286
• SMILES: c1c(cc(c(c1)/C(=C\Cl)/OP(=O)(OCC)OCC)Cl)Cl
• Canonical SMILES: CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC
• InChI: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8+
• InChIKey: FSAVDKDHPDSCTO-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-2-chloro-1-(2,4-dichlorophenyl)ethenyl bis(^2H₅)ethyl phosphate
• IUPAC Traditional name: (E)-2-chloro-1-(2,4-dichlorophenyl)ethenyl bis(^2H₅)ethyl phosphate
• Synonyms: Phosphoric Acid 2-Chloro-1-(2,4-dichlorophenyl)ethenyl Diethyl-d10 Ester; 2,4-Dichloro-α-(chloromethylene)benzyl Alcohol Diethyl-d10 Phosphate; Birlan-d10; Birlane-d10; Birlane 10G-d10; CVP-d10; Defiance S-d10; Dermaton-d10; Diethyl-d10 1-(2,4-Dichlorophenyl)-2-chlorovinyl Phosphate; Enolofos-d10; Haptasol-d10; Supona-d10; Tarene-d10; Unitox-d10; Vinyphate-d10; Zaprawa Enolofos-d10; Chlorfenvinphos-d10

Database IDs

• PubChem SID: 162258185
• PubChem CID: 71314668

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.29736
• LogD (pH = 7.4): 4.29736
• Log P: 4.29736
• Molar Refractivity: 81.3825 cm^3
• Polarizability: 32.351337 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C324362

Labelled Chlorfenvinphos (C324362). Insecticide; acaricide.

REFERENCES

• Freitas, E., et al.: Exper. App. Acarol., 53, 189 (2011)
• Riviere, J., et al.: Toxicol. Sci., 119, 224 (2011)