2,2-dichloroethenyl dimethyl phosphate

• ChemBase ID: 53483
• 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 dimethyl phosphate
• IUPAC Traditional name: dichlorvos
• Synonyms: Phosphoric Acid 2,2-Dichloroethenyl Dimethyl Ester; Dichlorophos; DDVP; SD-1750; Task; Vapona; O,O-DIMETHYL-O(2,2-DICHLOROVINYL) PHOSPHATE; Dichlorvos; 2,2-Dichlorovinyl dimethyl phosphate; Dichlorvos; 敌敌畏

Database IDs

• CAS Number: 62-73-7
• EC Number: 200-547-7
• MDL Number: MFCD00036123
• Beilstein Number: 1709141
• PubChem SID: 162058246; 24868911
• PubChem CID: 3039
• CHEBI ID: 34690
• ATC CODE: QP53AF04; QP52AB03
• CHEMBL: 167911
• Chemspider ID: 2931
• KEGG ID: D03791
• Unique Ingredient Identifier: 7U370BPS14
• Wikipedia Title: Dichlorvos

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: Chloroform; Ethyl Acetate; Methanol
• Apperance: Colorless to Pale Yellow Oil
• Boiling Point: 140°C
• Flash Point: 100 °C; 212 °F
• Density: 1.415 g/ml

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: IRRITANT
• RTECS: TC0350000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Highly toxic (T+)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 24-26-28-43-50; R:24/25
• Safety Statements: 28-36/37-45-61; S:23-45-36/37
• TSCA Listed: false
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300 +H310 + H330-H317-H400
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2
• Storage Temperature: -20°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C4H7Cl2O4P

DETAILS

Sigma Aldrich - 45441

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - D435950

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)