Carfentrazone-ethyl - ≥95% , CAS No.128639-02-1

CAS: 128639-02-1 Cat. No.: C769152 Molecular Weight: 412.19 Beilstein Registry Number: 9081231 EC Number: 603-291-8 PubChem CID: 86222

GRADE & PURITY ≥95%

Synonyms

Ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]-4-fluoro-phenyl}propionate | Ethyl-α,2-dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]-4-fluorobenzenepropanoate | Carfentr

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Carfentrazone-ethyl is an aryl triazolinone reduced-risk herbicide used in the cultivation of wheat, soybean and corn.

Specifications

Synonyms

Ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-4, 5-dihydro-3-methyl-5-oxo-1H-1, 2, 4-triazol-1-yl]-4-fluoro-phenyl}propionate | Ethyl-α, 2-dichloro-5-[4-(difluoromethyl)-4, 5-dihydro-3-methyl-5-oxo-1H-1, 2, 4-triazol-1-yl]-4-fluorobenzenepropanoate | Carfentr

Specifications & Purity

≥95%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl
• IUPAC Name: ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
• InChIKey: MLKCGVHIFJBRCD-UHFFFAOYSA-N
• INCHI: 1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl
• WGK Germany: 2
• RTECS: DA8343383
• PubChem CID: 86222
• Molecular Weight: 412.19
• Beilstein: 9081231

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Chlorobenzenes Fatty acid esters Fluorobenzenes Aryl chlorides Aryl fluorides Heteroaromatic compounds Alpha-halocarboxylic acid derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organopnictogen compounds Carbonyl compounds Alkyl fluorides Alkyl chlorides Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Chlorobenzene - Fatty acid ester - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Heteroaromatic compound - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Carbonyl group - Organohalogen compound - Alkyl halide - Alkyl fluoride - Alkyl chloride - Organooxygen compound - Hydrocarbon derivative - Organochloride - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
• 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

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 412.200 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 411.036 Da
• Monoisotopic Mass: 411.036 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 582.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1