D-Phenothrin - analytical standard , CAS No.26046-85-5

CAS: 26046-85-5 Cat. No.: D114941 Molecular Weight: 350.46 EC Number: 247-431-2

GRADE & PURITY Analytical standard

Synonyms

1R,3R-PHENOTHRIN | delta-phenothrin | HY-B1072A | (1R-TRANS)-BIOPHENOTHRIN | PHENOTHRIN, TRANS-(-)- | (1R,3R)-3-Phenoxybenzyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate | A818151 | Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1R, 3R-PHENOTHRIN | delta-phenothrin | HY-B1072A | (1R-TRANS)-BIOPHENOTHRIN | PHENOTHRIN, TRANS-(-)- | (1R, 3R)-3-Phenoxybenzyl 2, 2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate | A818151 | Cyclopropanecarboxylic acid, 2, 2-dimethyl-3-(2-methyl-

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C
• IUPAC Name: (3-phenoxyphenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
• InChIKey: SBNFWQZLDJGRLK-RTWAWAEBSA-N
• INCHI: 1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3/t20-,21+/m1/s1
• Isomeric SMILES: CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C
• Molecular Weight: 350.46
• Reaxy-Rn: 2160930
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2160930&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 Monocyclic monoterpenoids Benzyloxycarbonyls Aromatic monoterpenoids Phenoxy compounds Phenol ethers Cyclopropanecarboxylic acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives 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 - Ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen 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: phenothrin

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

• Flash Point(°F): 180℃
• Flash Point(°C): 180℃
• Molecular Weight: 350.400 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 350.188 Da
• Monoisotopic Mass: 350.188 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 512.000
• 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