(1R)-trans-cyphenothrin , CAS No.16722141

CAS: 16722141 Cat. No.: R930462 Molecular Weight: 375.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C
• IUPAC Name: [cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
• InChIKey: FJDPATXIBIBRIM-QFMSAKRMSA-N
• INCHI: 1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21?,22+/m1/s1
• Molecular Weight: 375.500

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 Monocyclic monoterpenoids Benzyloxycarbonyls Aromatic monoterpenoids Phenoxy compounds Phenol ethers Cyclopropanecarboxylic acids and derivatives Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Pyrethroid skeleton - Diphenylether - Diaryl ether - Aromatic monoterpenoid - Benzyloxycarbonyl - Monocyclic monoterpenoid - Monoterpenoid - Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Cyclopropanecarboxylic acid or derivatives - Benzenoid - Carboxylic acid ester - Carbonitrile - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Nitrile - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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: cyphenothrin

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: 375.500 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 375.183 Da
• Monoisotopic Mass: 375.183 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 633.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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