cyano[3-(2H5)phenoxyphenyl]methyl 2-(4-chlorophenyl)-3-methylbutanoate

• ChemBase ID: 168938
• Molecular Formular: C25H22ClNO3
• Molecular Mass: 419.90008
• Monoisotopic Mass: 419.12882125
• SMILES: c1c(ccc(c1)C(C(C)C)C(=O)OC(c1cc(ccc1)Oc1ccccc1)C#N)Cl
• Canonical SMILES: N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C
• InChI: InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3
• InChIKey: NYPJDWWKZLNGGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyano[3-(^2H₅)phenoxyphenyl]methyl 2-(4-chlorophenyl)-3-methylbutanoate
• IUPAC Traditional name: cyano[3-(^2H₅)phenoxyphenyl]methyl 2-(4-chlorophenyl)-3-methylbutanoate
• Synonyms: 4-Chloro-α-(1-methylethyl)benzeneacetic Acid Cyano(3-phenoxyphenyl-d5)methyl Ester; Agrofen-d5; Aqmatrine-d5; Belmark-d5; Cyano(3-phenoxyphenyl-d5)methyl 4-Chloro-α-(1-methylethyl)benzeneacetate-d5; Ectrin-d5; Evercide 2362-d5; Fenaxin-d5; Fenkem-d5; Fenkill-d5; Fenoxin-d5; Fenval-d5; Phenaxin-d5; Phenoxin-d5; Phenvalerate-d5; Pydrin-d5; Fenvalerate-d5

Database IDs

• CAS Number: 1246815-00-8
• PubChem SID: 162263070
• PubChem CID: 71316746

CALCULATED PROPERTIES

• Polarizability: 45.62178 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 10.618983
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.6081524
• LogD (pH = 7.4): 6.6078935
• Log P: 6.6081557
• Molar Refractivity: 116.3262 cm^3

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Colourless Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - F279452

Labelled Fenvalerate (F279450). An insecticide, used to control insects from food crops, animal feed and cotton products.

REFERENCES

• Sharma, R., et al.: Environ. Ecol., 27, 1481 (2009)
• Choudhary, S., et al.: J. Industrial Poll. Cont., 25, 145 (2009)
• Tang, J., et al.: Pest Man. Sci., 66, 121 (2009)
• Ai, G., et al.: J. Agric. Food Chem., 58, 694 (2009)