Benazolin , CAS No.3813-05-6

CAS: 3813-05-6 Cat. No.: B693688 Fórmula: C₉H₆ClNO₃S Peso molecular: 243.67 Número CE: 223-297-0 PubChem CID: 19662

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Propriedades do produto

• ALogP: 2.1

Nomes e identificadores

• Sorrisos canónicos: C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)O
• IUPAC Name: 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid
• InChIKey: HYJSGOXICXYZGS-UHFFFAOYSA-N
• INCHI: 1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)
• SMILES isoméricas: C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)O
• PubChem CID: 19662
• Peso molecular: 243.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Benzothiazoles Benzenoids Aryl chlorides Thiazoles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - 1,3-benzothiazole - Aryl chloride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• External Descriptors: Pesticides

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

Propriedades químicas e físicas

• Peso molecular: 243.670 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 242.976 Da
• Monoisotopic Mass: 242.976 Da
• Topological Polar Surface Area: 82.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 299.000
• 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

Referências

1. Menghan Liu, Ruyu Zhang, Jie Wang, Huiting Zhang, Jingying Tan, Qingzhi Liu, Lei Han, Lihua Lu.  (2025)  Facilely Fabricating Bimetallic Ir/Co Nanozymes with High Oxidize-like Activities for Sensitive Detection of Malathion with Portable Swabs.  ANALYTICAL CHEMISTRY,      [PMID:40525265] [10.1021/acs.analchem.5c01779]

2. Yang He, Jin Hongyan, Dong Xingmin, Xu Yonghua.  (2025)  Transcriptome and physiological analysis of the response mechanism of Panax ginseng to Benazolin of sulfonylurea herbicide.  Scientific Reports,  15  (1): (43418).  [PMID:41361274] [10.1038/s41598-025-21774-0]