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

CAS: 123342-93-8 Cat. No.: P1073376 Formule: C₁₃H₁₁ClN₂O₄S Poids moléculaire: 326.760 Numéro CE: 802-784-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: 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)
• Poids moléculaire: 326.760

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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