Acrinathrin - analytical standard , CAS No.101007-06-1

CAS: 101007-06-1 Cat. No.: A114237 Formule: C₂₆H₂₁F₆NO₅ Poids moléculaire: 541.44 Numéro CE: 600-147-6

GRADE & PURITY Analytical standard

Synonyms

UNII-QUI1AZ37K6 | Cy6clopropanecarboxylic acid, 2,2-dimethyl-3-(3-oxo-3-(2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)-1-propenyl)-, cyano(3-phenoxyphenyl)methyl ester, (1R-(1alpha(S*),3alpha(Z)))- | (S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-{(

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

UNII-QUI1AZ37K6 | Cy6clopropanecarboxylic acid, 2,2-dimethyl-3-(3-oxo-3-(2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)-1-propenyl)-, cyano(3-phenoxyphenyl)methyl ester, (1R-(1alpha(S*),3alpha(Z)))- | (S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-{(

Spécifications et pureté

analytical standard

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Étalon d'analyse

Noms et identifiants

• Pubchem Sid: 528772374
• Sourires canoniques: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=CC(=O)OC(C(F)(F)F)C(F)(F)F)C
• IUPAC Name: [(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
• InChIKey: YLFSVIMMRPNPFK-WEQBUNFVSA-N
• INCHI: 1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1
• Isomères SMILES: CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C
• WGK Allemagne: 2
• RTECS: GZ2008500
• Numéro ONU: 3077
• Poids moléculaire: 541.44
• Reaxy-Rn: 21967205
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21967205&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrethroids
• Alternative Parents: Diphenylethers Diarylethers Benzyloxycarbonyls Carbocyclic fatty acids Phenoxy compounds Phenol ethers Cyclopropanecarboxylic acids and derivatives Dicarboxylic acids and derivatives Enoate esters Nitriles Hydrocarbon derivatives Organic oxides Carbonyl compounds Organofluorides Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Pyrethroid skeleton - Diphenylether - Diaryl ether - Benzyloxycarbonyl - Carbocyclic fatty acid - Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Cyclopropanecarboxylic acid or derivatives - Benzenoid - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Carbonitrile - Nitrile - Alkyl halide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organohalogen 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: organofluorine compound - cyclopropanecarboxylate ester

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 541.400 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 10
• Exact Mass: 541.132 Da
• Monoisotopic Mass: 541.132 Da
• Topological Polar Surface Area: 85.600 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 917.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1