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

CAS: 101007-06-1 Cat. No.: A114237 Molecular Weight: 541.44 EC Number: 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

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-{(

Specifications & Purity

analytical standard

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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 Germany: 2
• RTECS: GZ2008500
• UN Number: 3077
• Molecular Weight: 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
    • 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 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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