(2,3,5,6-tetrafluoro-4-methylphenyl)methyl 2,2-dimethyl-3-[(1E)-prop-1-en-1-yl]cyclopropane-1-carboxylate

• ChemBase ID: 176968
• Molecular Formular: C17H18F4O2
• Molecular Mass: 330.3172328
• Monoisotopic Mass: 330.1242927
• SMILES: c1(c(c(c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C)F)F)C
• Canonical SMILES: C/C=C/C1C(C1(C)C)C(=O)OCc1c(F)c(F)c(c(c1F)F)C
• InChI: InChI=1S/C17H18F4O2/c1-5-6-10-11(17(10,3)4)16(22)23-7-9-14(20)12(18)8(2)13(19)15(9)21/h5-6,10-11H,7H2,1-4H3/b6-5+
• InChIKey: AGMMRUPNXPWLGF-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 2,2-dimethyl-3-[(1E)-prop-1-en-1-yl]cyclopropane-1-carboxylate
• IUPAC Traditional name: (2,3,5,6-tetrafluoro-4-methylphenyl)methyl 2,2-dimethyl-3-[(1E)-prop-1-en-1-yl]cyclopropane-1-carboxylate
• Synonyms: 2,2-Dimethyl-3-(1-propen-1-yl)cyclopropanecarboxylic Acid (2,3,5,6-Tetrafluoro-4-methylphenyl)methyl Ester; 2,2-Dimethyl-3-(1-propenyl)cyclopropanecarboxylic Acid (2,3,5,6-Tetrafluoro-4-methylphenyl)methyl Ester; Profluthrin

Database IDs

• CAS Number: 223419-20-3
• PubChem SID: 164232878
• PubChem CID: 11609617

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.912348
• LogD (pH = 7.4): 4.912348
• Log P: 4.912348
• Molar Refractivity: 79.2223 cm^3
• Polarizability: 29.201878 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P755890

Profluthrin is a pyrethroid based insecticide. Profluthrin is an active ingredient found in moth proofer.

REFERENCES

• Ujihara, K. et al.: Sumit. Kag., 2, 13 (2010)