Thiobencarb - analytical standard, ≥97% , CAS No.28249-77-6

CAS: 28249-77-6 Cat. No.: T114616 Molecular Weight: 257.78 Beilstein Registry Number: 1968440 EC Number: 248-924-5 PubChem CID: 34192

GRADE & PURITY Analytical standard, ≥97%

Synonyms

p-Chlorobenzyl diethylthiolcarbamate | Thiobencarbe | N,N-diethylcarbamothioic acid S-[(4-chlorophenyl)methyl] ester | Thiobencarb, PESTANAL(R), analytical standard | Caswell No. 207DA | Saturn | DTXSID6024337 | IMC 3950 | S-((4-Chlorophenyl)methyl) dieth

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

p-Chlorobenzyl diethylthiolcarbamate | Thiobencarbe | N, N-diethylcarbamothioic acid S-[(4-chlorophenyl)methyl] ester | Thiobencarb, PESTANAL(R), analytical standard | Caswell No. 207DA | Saturn | DTXSID6024337 | IMC 3950 | S-((4-Chlorophenyl)methyl) dieth

Specifications & Purity

analytical standard, ≥97%

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504753520
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753520
• Canonical Smiles: CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl
• IUPAC Name: S-[(4-chlorophenyl)methyl] N,N-diethylcarbamothioate
• InChIKey: QHTQREMOGMZHJV-UHFFFAOYSA-N
• INCHI: 1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3
• Isomeric SMILES: CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl
• WGK Germany: 3
• RTECS: EZ7260000
• PubChem CID: 34192
• UN Number: 3082
• Packing Group: III
• Molecular Weight: 257.78
• Beilstein: 1968440

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Thiocarbamic acid derivatives Organic carbonic acids and derivatives Sulfenyl compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Carbonic acid derivative - Thiocarbamic acid derivative - Sulfenyl compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• External Descriptors: Thiocarbamate herbicides

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(non-human)

Aspergillus niger (16508 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 126-129℃
• Melt Point(°C): 3.3℃
• Molecular Weight: 257.779 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 257.064 Da
• Monoisotopic Mass: 257.064 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 213.000
• 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. Ferry Saputra, Yu-Heng Lai, Marri Jmelou M. Roldan, Honeymae C. Alos, Charlaine A. Aventurado, Ross D. Vasquez, Chung-Der Hsiao.  (2023)  The Effect of the Pyrethroid Pesticide Fenpropathrin on the Cardiac Performance of Zebrafish and the Potential Mechanism of Toxicity.  Biology-Basel,  12  (9): (1214).  [PMID:37759613] [10.3390/biology12091214]