Flumethrin - analytical standard , CAS No.69770-45-2

CAS: 69770-45-2 Cat. No.: F292545 Molecular Weight: 510.38 EC Number: 274-110-4

GRADE & PURITY Analytical standard

Synonyms

SCHEMBL115813 | UNII-2O051W13LH | [cyano-(4-fluoranyl-3-phenoxy-phenyl)methyl] 3-[(Z)-2-chloranyl-2-(4-chlorophenyl)ethenyl]-2,2-dimethyl-cyclopropane-1-carboxylate | AKOS016014431 | Flumethrin | Lutetium Dihydride | Cyano(4-fluoro-3-phenoxyphenyl)methyl

Storage

Room temperature

Specifications

Synonyms

SCHEMBL115813 | UNII-2O051W13LH | [cyano-(4-fluoranyl-3-phenoxy-phenyl)methyl] 3-[(Z)-2-chloranyl-2-(4-chlorophenyl)ethenyl]-2, 2-dimethyl-cyclopropane-1-carboxylate | AKOS016014431 | Flumethrin | Lutetium Dihydride | Cyano(4-fluoro-3-phenoxyphenyl)methyl

Specifications & Purity

analytical standard

Storage

Room temperature

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(C4=CC=C(C=C4)Cl)Cl)C
• IUPAC Name: [cyano-(4-fluoro-3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
• InChIKey: YXWCBRDRVXHABN-JCMHNJIXSA-N
• INCHI: 1S/C28H22Cl2FNO3/c1-28(2)21(15-22(30)17-8-11-19(29)12-9-17)26(28)27(33)35-25(16-32)18-10-13-23(31)24(14-18)34-20-6-4-3-5-7-20/h3-15,21,25-26H,1-2H3/b22-15-
• Isomeric SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)/C=C(/C4=CC=C(C=C4)Cl)\Cl)C
• WGK Germany: 3
• UN Number: 2810
• Molecular Weight: 510.38
• Reaxy-Rn: 2925940
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2925940&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrethroids
• Alternative Parents: Diphenylethers Diarylethers Benzyloxycarbonyls Styrenes Phenoxy compounds Phenol ethers Fluorobenzenes Chlorobenzenes Aryl chlorides Aryl fluorides Cyclopropanecarboxylic acids and derivatives Carboxylic acid esters Vinyl chlorides Nitriles Monocarboxylic acids and derivatives Chloroalkenes Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Pyrethroid skeleton - Diphenylether - Diaryl ether - Benzyloxycarbonyl - Phenoxy compound - Phenol ether - Styrene - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Cyclopropanecarboxylic acid or derivatives - Benzenoid - Carboxylic acid ester - Vinyl halide - Vinyl chloride - Haloalkene - Chloroalkene - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Ether - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organohalogen compound - Organochloride - Organic nitrogen compound - Organofluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrethroids. These are organic compounds similar to the pyrethrins. Some pyrethroids containing a chrysanthemic acid esterified with a cyclopentenone (pyrethrins), or with a phenoxybenzyl group.
• 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

• Solubility: Insoluble in water, soluble in methanol, acetone, xylene and other organic solvents.
• Flash Point(°F): 104 °C
• Flash Point(°C): 104°C
• Molecular Weight: 510.400 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 509.096 Da
• Monoisotopic Mass: 509.096 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 825.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1