Tolclofos-methyl - analytical standard, ≥98% , CAS No.57018-04-9

CAS: 57018-04-9 Cat. No.: T109973 Molecular Weight: 301.13 Beilstein Registry Number: 2136521 EC Number: 260-515-3

GRADE & PURITY Analytical standard, ≥98%

Synonyms

O-(2,6-Dichloro-p-tolyl) O,O-dimethyl ester of phosphorothioic acid | Tolclophos-methyl | (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane | Dimethyl O-(2,6-dichloro-4-methylphenyl) phosphorothioate | O-(2,6-Dichloro-p-tolyl) O,O-d

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

O-(2, 6-Dichloro-p-tolyl) O, O-dimethyl ester of phosphorothioic acid | Tolclophos-methyl | (2, 6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane | Dimethyl O-(2, 6-dichloro-4-methylphenyl) phosphorothioate | O-(2, 6-Dichloro-p-tolyl) O, O-d

Specifications & Purity

analytical standard, ≥98%

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C(=C1)Cl)OP(=S)(OC)OC)Cl
• IUPAC Name: (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane
• InChIKey: OBZIQQJJIKNWNO-UHFFFAOYSA-N
• INCHI: 1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3
• Isomeric SMILES: CC1=CC(=C(C(=C1)Cl)OP(=S)(OC)OC)Cl
• WGK Germany: 3
• RTECS: TF0460000
• Molecular Weight: 301.13
• Beilstein: 2136521
• Reaxy-Rn: 2136521
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2136521&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: Thiophosphate triesters Phenoxy compounds Dichlorobenzenes Toluenes Aryl chlorides Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenyl thiophosphate - Phenoxy compound - 1,3-dichlorobenzene - Thiophosphate triester - Chlorobenzene - Halobenzene - Toluene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - 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: Organophosphorus fungicides

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

Associated Targets(Human)

AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

Discover Target: AHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Fusarium oxysporum (3998 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Botrytis fabae (182 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rhizoctonia solani (2251 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): >100 °C
• Flash Point(°C): >100°C
• Melt Point(°C): 78-80°C
• Molecular Weight: 301.130 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 299.954 Da
• Monoisotopic Mass: 299.954 Da
• Topological Polar Surface Area: 59.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 259.000
• Isotope Atom Count: 0
• 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

References

1. Xinyue Zhang, Zhi Li, Yang Wang, Shuaihua Zhang, Xiaohuan Zang, Chun Wang, Zhi Wang.  (2023)  Preparation of black phosphorus nanosheets/ zeolitic imidazolate framework nanocomposite for high-performance solid-phase microextraction of organophosphorus pesticides.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:37660557] [10.1016/j.chroma.2023.464339]

2. Kangmiao Guo, Xiaokun Wu, Fan Zhang, Ying Cao, Zenglei Tan, Shuwen Xiao, Lijie Wu.  (2024)  Deep Eutectic Solvents-Based Ultrasonic-Assisted Dispersive Liquid–Liquid Microextraction for the Determination of Organophosphorus Pesticides in Honeysuckle Dew Samples.  MOLECULES,  29  (14): (3423).  [PMID:39065001] [10.3390/molecules29143423]

3. Miao Chen, Xuerong Li, Qiulan Li, Jitao Li, Yaohong Gu, Peng Yang, Bo Yang, Yaling Yang.  (2025)  Construction of phosphatase- and laccase-mimicking Cascade catalysis for ultrasensitive colorimetric detection of Profenofos.  FOOD CHEMISTRY,      [PMID:40675081] [10.1016/j.foodchem.2025.145462]