Fenitrothion-d6 - ≥98 atom% D,≥98% , CAS No.203645-59-4

CAS: 203645-59-4 Cat. No.: F353342 Molecular Weight: 283.27

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

HY-B1885S | DTXSID80661971 | Fenitrothion D6 (O,O-dimethyl D6) | (3-methyl-4-nitrophenoxy)-sulfanylidene-bis(trideuteriomethoxy)-lambda5-phosphane | Phosphorothioic acid, O,O-di(methyl-d3) O-(3-methyl-4-nitrophenyl) ester (9CI); Fenitrothion D6 (O,O-dimet

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Fenitrothion-d6 is the deuterium labeled Fenitrothion[1]. Fenitrothion, one of the most widely used organophosphorus pesticides, is a cholinesterase inhibiting insecticide/acaricid. Fenitrothion is widely used, as a broad-spectrum insecticide, on cotton crops, vegetables crops, fruit crops, and field crops especially paddy. Fenitrothion leads to accumulation of nitrophenols。

Specifications

Synonyms

HY-B1885S | DTXSID80661971 | Fenitrothion D6 (O, O-dimethyl D6) | (3-methyl-4-nitrophenoxy)-sulfanylidene-bis(trideuteriomethoxy)-lambda5-phosphane | Phosphorothioic acid, O, O-di(methyl-d3) O-(3-methyl-4-nitrophenyl) ester (9CI); Fenitrothion D6 (O, O-dimet

Specifications & Purity

≥98 atom% D, ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98 atom% D, ≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]
• IUPAC Name: (3-methyl-4-nitrophenoxy)-sulfanylidene-bis(trideuteriomethoxy)-λ5-phosphane
• InChIKey: ZNOLGFHPUIJIMJ-XERRXZQWSA-N
• INCHI: 1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3/i2D3,3D3
• Isomeric SMILES: [2H]C([2H])([2H])OP(=S)(OC1=CC(=C(C=C1)[N+](=O)[O-])C)OC([2H])([2H])[2H]
• Alternate CAS: 122-14-5(Unlabeled)
• Molecular Weight: 283.27
• Reaxy-Rn: 1887367
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1887367&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic thiophosphoric acids and derivatives
      • Subclass Thiophosphoric acid esters
        • Level5 Aryl thiophosphates
          • Level6 Phenyl thiophosphates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic thiophosphoric acids and derivatives
• Subclass: Thiophosphoric acid esters
• Intermediate Tree Nodes: Aryl thiophosphates
• Direct Parent: Phenyl thiophosphates
• Alternative Parents: Nitrotoluenes Nitrobenzenes Thiophosphate triesters Phenoxy compounds Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenyl thiophosphate - Nitrobenzene - Nitrotoluene - Phenoxy compound - Nitroaromatic compound - Thiophosphate triester - Toluene - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl 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

• Molecular Weight: 283.270 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 283.055 Da
• Monoisotopic Mass: 283.055 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 313.000
• Isotope Atom Count: 6
• 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