ethyl 3,5,6-trichloropyridin-2-yl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 126548
• Molecular Formular: C9H11Cl3NO3PS
• Molecular Mass: 350.586301
• Monoisotopic Mass: 348.92628389
• SMILES: Clc1c(OP(=S)(OCC)OCC)nc(Cl)c(Cl)c1
• Canonical SMILES: CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC
• InChI: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
• InChIKey: SBPBAQFWLVIOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5,6-trichloropyridin-2-yl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: terial
• Synonyms: Phosphorothioic Acid O,O-Diethyl O-(3,5,6-Trichloro-2-pyridinyl)ester; Dowco 179; ENT-27311; Affront; Dursban; Empire; Pyrinex; Chlorpyrifos solution; Brodan; Detmol Un; Dowco 179, Dursban; Empirn; Eraden; Lorsban; Paqeann; Piridann; Scoun; Stipend and Tricel.; Chlorpyrifos; Chlorpyriphos; Chlorpyrifos; Chlorpyrifos solution; Chloropyrifos solution; Chlorpyrifos; Dursban; 毒死蜱 溶液; 乐斯本; 毒死蜱; 毒死蜱 溶液; 氯蜱硫磷 溶液; 毒死蜱

Database IDs

• CAS Number: 2921-88-2
• EC Number: 220-864-4
• MDL Number: MFCD00041800
• Beilstein Number: 1545756
• PubChem SID: 24868870; 24871734; 162220880; 24869446; 24867915
• PubChem CID: 2730
• CHEBI ID: 34631
• CHEMBL: 463210
• Chemspider ID: 2629
• KEGG ID: D07688
• Unique Ingredient Identifier: JCS58I644W
• Wikipedia Title: Chlorpyrifos

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7843184
• LogD (pH = 7.4): 4.7843184
• Log P: 4.7843184
• Molar Refractivity: 78.9968 cm^3
• Polarizability: 31.491173 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 2 mg/L (25 °C) in water; Chloroform; Ethanol; Methanol
• Apperance: colourless crystals; Off-White to Light Tan Solid
• Melting Point: 36-38°C; 42 °C
• Flash Point: 2 °C; -27.4 °F; -33 °C; 35.6 °F
• Density: 1.398 g/cm^3 (43.5 °C)
• Partition Coefficient: 4.96 (octanol/water)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• RTECS: TF6300000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Irritant (Xi); Harmful (Xn)
• UN Number: 1648; 2398; 2811
• German water hazard class: 1; 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; 3
• Risk Statements: 11-20/21/22-36-50/53; 11-38-50/53; 25-50/53
• Safety Statements: 16-26-36/37-61; 16-61; 45-60-61
• GHS Pictograms: GHS02; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332-H410; H225-H315-H410; H301-H410
• GHS Precautionary statements: P210-P273-P280-P305 + P351 + P338-P501; P210-P273-P501; P273-P301 + P310-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1648 3/PG 2; UN 2398 3/PG 2; UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile; 1000 μg/mL in methyl tert-butyl ether
• Grade: analytical standard; certified reference material; PESTANAL®, analytical standard; TraceCERT®
• Packaging: ampule of 1 mL; ampule of 100 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C9H11Cl3NO3PS

DETAILS

Sigma Aldrich - 94114

General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 31553

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

Sigma Aldrich - 45395

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

Toronto Research Chemicals - C425300

Insecticide; acaricide.

REFERENCES

• Smith, G.N., et al.: J. Agric. Food Chem., 15, 132 (1967)
• Schafer, et al.: Toxicol. Appl. Pharmacol., 21, 315 (1972)