Dioxathion , CAS No.78-34-2

CAS: 78-34-2 Cat. No.: D356370 Formula: C₁₂H₂₆O₆P₂S₄ Molecular Weight: 456.54 EC Number: 201-107-7

Synonyms

2,3-p-Dioxane S,S-bis(O,O-diethylphosphorodithioate) | Delanov | SCHEMBL15999 | Dioxationum | EPA Pesticide Chemical Code 037801 | DIOXATHION [MI] | HSDB 1599 | Caswell No. 393 | Dioxation [INN:BAN] | 1,4-Dioxan-2,3-diyl bis(O,O-diethylphosphorothiolothio

Storage

Room temperature

Shipped In

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Specifications

Synonyms

2,3-p-Dioxane S,S-bis(O,O-diethylphosphorodithioate) | Delanov | SCHEMBL15999 | Dioxationum | EPA Pesticide Chemical Code 037801 | DIOXATHION [MI] | HSDB 1599 | Caswell No. 393 | Dioxation [INN:BAN] | 1,4-Dioxan-2,3-diyl bis(O,O-diethylphosphorothiolothio

Storage

Room temperature

Shipped In

FedEx DG Service

Names and Identifiers

• Canonical Smiles: CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC
• IUPAC Name: (3-diethoxyphosphinothioylsulfanyl-1,4-dioxan-2-yl)sulfanyl-diethoxy-sulfanylidene-λ5-phosphane
• InChIKey: VBKKVDGJXVOLNE-UHFFFAOYSA-N
• INCHI: 1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3
• Isomeric SMILES: CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC
• UN Number: 3018
• Packing Group: I
• Molecular Weight: 456.54
• Reaxy-Rn: 343806
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=343806&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dioxanes
      • Subclass 1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dioxanes
• Subclass: 1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-dioxanes
• Alternative Parents: Dithiophosphate S-esters Dithiophosphate O-esters Sulfenyl compounds Oxacyclic compounds Organothiophosphorus compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Dithiophosphate o-ester - Dithiophosphate s-ester - Para-dioxane - Organic dithiophosphate - Oxacycle - Sulfenyl compound - Organothiophosphorus compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,4-dioxanes. These are organic compounds containing 1,4-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 4.
• External Descriptors: Organophosphorus insecticides

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): -20° C
• Molecular Weight: 456.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 12
• Exact Mass: 456.009 Da
• Monoisotopic Mass: 456.009 Da
• Topological Polar Surface Area: 170.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 395.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 78-34-2, the molecular formula is C12H26O6P2S4, and the molecular weight is 456.54 g/mol. InChIKey VBKKVDGJXVOLNE-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.