2,2-dichloroethenyl bis(2H3)methyl phosphate

• ChemBase ID: 167166
• Molecular Formular: C4H7Cl2O4P
• Molecular Mass: 220.975741
• Monoisotopic Mass: 219.94590069
• SMILES: P(=O)(OC=C(Cl)Cl)(OC)OC
• Canonical SMILES: COP(=O)(OC=C(Cl)Cl)OC
• InChI: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3
• InChIKey: OEBRKCOSUFCWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloroethenyl bis(^2H₃)methyl phosphate
• IUPAC Traditional name: 2,2-dichloroethenyl bis(^2H₃)methyl phosphate
• Synonyms: Phosphoric Acid 2,2-Dichloroethenyl Dimethyl Ester-d6; Dichlorophos-d6; DDVP-d6; SD-1750-d6; Task-d6; Vapona-d6; Dichlorvos-d6

Database IDs

• CAS Number: 203645-53-8
• PubChem SID: 162261299
• PubChem CID: 45038979

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3727812
• LogD (pH = 7.4): 1.3727812
• Log P: 1.3727812
• Molar Refractivity: 52.1906 cm^3
• Polarizability: 17.309961 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow to Brown Liquid
• Boiling Point: 140°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D435952

Cholinesterase inhibitor. Anthelmintic, insecticide.

REFERENCES

• Gaines, T.B., et al.: Toxicol. Appl. Pharmacol., 14, 515 (1969)
• Reuber, M.D., et al.: Clin. Toxicol., 18, 47 (1969)