diethyl {[(ethylsulfanyl)methyl]sulfanyl}(sulfanylidene)phosphonite

• ChemBase ID: 128942
• Molecular Formular: C7H17O2PS3
• Molecular Mass: 260.377441
• Monoisotopic Mass: 260.01282941
• SMILES: S=P(OCC)(SCSCC)OCC
• Canonical SMILES: CCSCSP(=S)(OCC)OCC
• InChI: InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3
• InChIKey: BULVZWIRKLYCBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[(ethylsulfanyl)methyl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC Traditional name: rampart
• Synonyms: Phosphorodithioic acid, O,O-Diethyl S-[(Ethylthio)methyl] Ester; American Cyanamid 3911; ENT 24,042; Granutox; L 11/6; O,O-Diethyl S-Ethylmercaptomethyl Dithiophosphate; O,O-Diethyl S-Ethylthiomethyl Dithiophosphate; Phorate 10G; Thimet; Thimet 10G; Thimet G; Timet; VUAgT 182; suScon FuMing; Phorate, 85%; Thimet (trademark); Phorate; O,O-Diethyl S-(ethylthiomethyl) phosphorodithioate; Phorate; O,O-二乙基 S-(乙硫基甲基)二硫代磷酸酯; 甲拌磷

Database IDs

• CAS Number: 298-02-2
• EC Number: 206-052-2
• MDL Number: MFCD00036348
• Beilstein Number: 1708517
• PubChem SID: 24860196; 162223244; 24899261
• PubChem CID: 4790
• CHEBI ID: 38764
• CHEMBL: 510014
• Chemspider ID: 4626
• Wikipedia Title: Phorate

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1626496
• LogD (pH = 7.4): 3.1626496
• Log P: 3.1626496
• Molar Refractivity: 68.9502 cm^3
• Polarizability: 27.863855 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colourless to Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: TD9450000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/27/28-50/53; 27/28-50/53
• Safety Statements: 28-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300 +H310 + H330-H410; H300-H310-H410
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310; P264-P273-P280-P301 + P310-P302 + P350-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 1
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C7H17O2PS3

DETAILS

Sigma Aldrich - 33388

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

Toronto Research Chemicals - P353500

Phorate is a non-biocumulative organophosphate used as an insecticide and acaricide. Phorate is an inhibitor of acetylcholinesterase and pseudocholinesterase.

REFERENCES

• Pandey, G.C. et al.: Ind. J. Comp. Anim. Physiol., 6, 1 (1988)
• Henderson, M.C. et al.: Biochem. Pharmacol., 68, 959 (1988)
• Peter, J.V. et al.: NeuroToxicology, 29, 335 (1988)