Halosulfuron-methyl - analytical standard, ≥99.5% , CAS No.100784-20-1

CAS: 100784-20-1 Cat. No.: H109990 Molecular Weight: 434.81 EC Number: 600-130-3

GRADE & PURITY Analytical standard, ≥99.5%

Synonyms

Halosulfuron-methyl|100784-20-1|Battalion|Sempra|Inpool|Sandea|Permit 75WG|MON 12000|Halosulfuron-methyl [ISO:BSI]|NC 319|1H-Pyrazole-4-carboxylic acid, 3-chloro-5-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-1-methyl-, methyl ester|A 8

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Halosulfuron-methyl | 100784-20-1 | Battalion | Sempra | Inpool | Sandea | Permit 75WG | MON 12000 | Halosulfuron-methyl [ISO:BSI] | NC 319 | 1H-Pyrazole-4-carboxylic acid, 3-chloro-5-[[[[(4, 6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-1-methyl-, methyl ester | A 8

Specifications & Purity

analytical standard, ≥99.5%

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥99.5%

Names and Identifiers

• Canonical Smiles: CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
• IUPAC Name: methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
• InChIKey: FMGZEUWROYGLAY-UHFFFAOYSA-N
• INCHI: 1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)
• Isomeric SMILES: CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
• WGK Germany: 3
• RTECS: UQ6392606
• Molecular Weight: 434.81
• Reaxy-Rn: 7783327
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7783327&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazole carboxylic acids and derivatives
• Alternative Parents: Sulfonylureas Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Aryl chlorides Vinylogous halides Vinylogous amides Organosulfonic acids and derivatives Aminosulfonyl compounds Heteroaromatic compounds Methyl esters Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboximidic acids and derivatives Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole-4-carboxylic acid or derivatives - Alkyl aryl ether - Sulfonylurea - Aryl chloride - Aryl halide - Pyrimidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Aminosulfonyl compound - Methyl ester - Vinylogous halide - Vinylogous amide - Carboxylic acid ester - Azacycle - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboximidic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group.
• External Descriptors: Sulfonylurea 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 175-177oC
• Molecular Weight: 434.810 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 434.041 Da
• Monoisotopic Mass: 434.041 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 665.000
• 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. Guang Yang, Jianqiang Zhang, Chunjuan Huang, Xin Song, Renjie Xu.  (2020)  Equilibrium Solubility Investigation and Thermodynamic Computational Modeling of Halosulfuron-methyl in a Series of Cosolvent Mixtures at a Temperature Range of 278.15–323.15 K.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.0c00633]

2. Xiaoxiao You, Ligang Chen.  (2015)  Analysis of sulfonylurea herbicides in grain samples using molecularly imprinted polymers on the surface of magnetic carbon nanotubes by extraction coupled with HPLC.  Analytical Methods,  8  (5): (1003-1012).  [PMID:] [10.1039/C5AY02759D]