Cispermethrin pesticide purity reference material - ≥99.7%, u=0.8(k=2) , CAS No.54774-45-7

CAS: 54774-45-7 Cat. No.: C283804 Molecular Weight: 391.29

GRADE & PURITY ≥99.7%, u=0.8(k=2)

Synonyms

(+/-)-cis-Permethrin | NRDC-167 | DTXSID0038338 | (1R)-cis-Permethrin | EINECS 263-346-3 | (+)-CIS-PERMETHRIN | (RR)-trans-Permethrin | DSSTox_CID_18338 | RLLPVAHGXHCWKJ-HKUYNNGSSA-N | 1R-CIS-PERMETHRIN | DSSTox_GSID_52866 | NCGC00357172-01 | PERMETHRIN,

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Overview

Before use, dry it in a P2O5 dryer for more than 48 hours to remove moisture. This standard substance is a toxic and hazardous substance, and it should be protected when using it to avoid inhalation or contact with the skin. After the sample is opened, the sealed state should be restored as soon as possible and stored under the specified conditions.

Specifications

Synonyms

(+/-)-cis-Permethrin | NRDC-167 | DTXSID0038338 | (1R)-cis-Permethrin | EINECS 263-346-3 | (+)-CIS-PERMETHRIN | (RR)-trans-Permethrin | DSSTox_CID_18338 | RLLPVAHGXHCWKJ-HKUYNNGSSA-N | 1R-CIS-PERMETHRIN | DSSTox_GSID_52866 | NCGC00357172-01 | PERMETHRIN,

Specifications & Purity

≥99.7%, u=0.8(k=2)

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

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

Purity

≥99.7%

Names and Identifiers

• Canonical Smiles: CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
• IUPAC Name: (3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
• InChIKey: RLLPVAHGXHCWKJ-HKUYNNGSSA-N
• INCHI: 1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19-/m0/s1
• Isomeric SMILES: CC1([C@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C
• Molecular Weight: 391.29
• Reaxy-Rn: 5765325
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5765325&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 Phenoxy compounds Phenol ethers Cyclopropanecarboxylic acids and derivatives Ketene acetals Carboxylic acid esters Vinyl chlorides Monocarboxylic acids and derivatives Chloroalkenes Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Pyrethroid skeleton - Diphenylether - Diaryl ether - Benzyloxycarbonyl - Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Cyclopropanecarboxylic acid or derivatives - Benzenoid - Carboxylic acid ester - Ketene acetal or derivatives - Carboxylic acid derivative - Chloroalkene - Haloalkene - Ether - Vinyl halide - Monocarboxylic acid or derivatives - Vinyl chloride - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organooxygen compound - Organic oxygen 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: Pyrethroid insecticides - Pyrethroid pesticides

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: 391.300 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 390.079 Da
• Monoisotopic Mass: 390.079 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 521.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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