Flufenpyr-ethyl - ≥95% , CAS No.188489-07-8

CAS: 188489-07-8 Cat. No.: F1050281 EC Number: 606-145-1 PubChem CID: 3083546

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C(=C(C=N2)C(F)(F)F)C)F)Cl
• IUPAC Name: ethyl 2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate
• InChIKey: DNUAYCRATWAJQE-UHFFFAOYSA-N
• INCHI: 1S/C16H13ClF4N2O4/c1-3-26-14(24)7-27-13-5-12(11(18)4-10(13)17)23-15(25)8(2)9(6-22-23)16(19,20)21/h4-6H,3,7H2,1-2H3
• Isomeric SMILES: CCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C(=C(C=N2)C(F)(F)F)C)F)Cl
• Alternate CAS: 188489-07-8
• PubChem CID: 3083546
• MeSH Entry Terms: ethyl-2-chloro-5-(1,6-dihydro-5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl)-4-fluorophenoxyacetate;flufenpyr-ethyl

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Pyridazinones Alkyl aryl ethers Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Heteroaromatic compounds Carboxylic acid esters Lactams Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Organofluorides Organonitrogen compounds Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Fluorobenzene - Pyridazinone - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Pyridazine - Heteroaromatic compound - Carboxylic acid ester - Lactam - Carboxylic acid derivative - Azacycle - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organooxygen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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: 408.730 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 408.05 Da
• Monoisotopic Mass: 408.05 Da
• Topological Polar Surface Area: 68.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 653.000
• 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