Chlorpyrifos-diethyl-d10 - analytical standard , CAS No.285138-81-0

CAS: 285138-81-0 Cat. No.: C336109 Molecular Weight: 360.65 EC Number: 635-745-6

GRADE & PURITY Analytical standard

Synonyms

Chlorpyrifos D10 (diethyl D10) 1000 microg/mL in Acetone | Phosphorothioic acid, O,O-di(ethyl-d5) O-(3,5,6-trichloro-2-pyridinyl) ester (9CI); Chlorpyrifos D10; Chlorpyrifos (diethyl-D10) | bis(1,1,2,2,2-pentadeuterioethoxy)-sulfanylidene-(3,5,6-trichloro

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

Chlorpyrifos D10 (diethyl D10) 1000 microg/mL in Acetone | Phosphorothioic acid, O, O-di(ethyl-d5) O-(3, 5, 6-trichloro-2-pyridinyl) ester (9CI); Chlorpyrifos D10; Chlorpyrifos (diethyl-D10) | bis(1, 1, 2, 2, 2-pentadeuterioethoxy)-sulfanylidene-(3, 5, 6-trichloro

Specifications & Purity

analytical standard

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl
• IUPAC Name: bis(1,1,2,2,2-pentadeuterioethoxy)-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-λ5-phosphane
• InChIKey: SBPBAQFWLVIOKP-MWUKXHIBSA-N
• 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/i1D3,2D3,3D2,4D2
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])OP(=S)(OC1=NC(=C(C=C1Cl)Cl)Cl)OC([2H])([2H])C([2H])([2H])[2H]
• Alternate CAS: 2921-88-2（unlabelled）
• Molecular Weight: 360.65
• Reaxy-Rn: 1545756
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1545756&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic thiophosphoric acids and derivatives
      • Subclass Thiophosphoric acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic thiophosphoric acids and derivatives
• Subclass: Thiophosphoric acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thiophosphates
• Alternative Parents: Thiophosphate triesters Polyhalopyridines 2-halopyridines Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thiophosphate - Thiophosphate triester - Polyhalopyridine - 2-halopyridine - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thiophosphates. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where at least one R-group is an aryl group.
• External Descriptors: Not available

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

• Sensitivity: Moisture sensitive
• Melt Point(°C): 38-39 °C (lit.)
• Molecular Weight: 360.600 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 358.989 Da
• Monoisotopic Mass: 358.989 Da
• Topological Polar Surface Area: 72.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 303.000
• Isotope Atom Count: 10
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1