Pyrithiobac - ≥95% , CAS No.123342-93-8

CAS: 123342-93-8 Cat. No.: P1073376 Molecular Weight: 326.760 EC Number: 802-784-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC(=NC(=N1)SC2=C(C(=CC=C2)Cl)C(=O)O)OC
• IUPAC Name: 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoic acid
• InChIKey: QEGVVEOAVNHRAA-UHFFFAOYSA-N
• INCHI: 1S/C13H11ClN2O4S/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h3-6H,1-2H3,(H,17,18)
• Molecular Weight: 326.760

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acids
          • Level6 2-pyrimidinylthiobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acids
• Direct Parent: 2-pyrimidinylthiobenzoic acids
• Alternative Parents: Diarylthioethers 2-halobenzoic acids O-sulfanylbenzoic acids Halobenzoic acids Thiophenol ethers 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Vinylogous thioesters Pyrimidines and pyrimidine derivatives Aryl chlorides Vinylogous halides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organochlorides Organic oxides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-pyrimidinylthiobenzoic acid - Diarylthioether - O-sulfanylbenzoic acid - O-sulfanylbenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoyl - Aryl thioether - Thiophenol ether - 1-carboxy-2-haloaromatic compound - Alkyl aryl ether - Chlorobenzene - Halobenzene - Vinylogous thioester - Pyrimidine - Aryl chloride - Aryl halide - Vinylogous halide - Heteroaromatic compound - Organoheterocyclic compound - Thioether - Azacycle - Carboxylic acid derivative - Carboxylic acid - Sulfenyl compound - Monocarboxylic acid or derivatives - Ether - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-pyrimidinylthiobenzoic acids. These are benzoic acids that carry a 2-thiopyrimidine at the 2-position of the benzene ring.
• 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: 326.760 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 326.013 Da
• Monoisotopic Mass: 326.013 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 351.000
• 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