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99387-89-0

99387-89-0 structural image
Product Name: Triflumizole
Formula: C15H15ClF3N3O
Synonyms: (E)-4-Chloro-α,α,α-trifluoro-N-(1-imidazol-1-yl-2-propoxyethylidene)-o-toluidine;1-{1-{[4-Chloro-2-(trifluoromethyl)phenyl]imino}-2-propoxyethyl}-1H-imidazole
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description COLOURLESS CRYSTALS.
Color/Form Colorless crystals
Boiling Point No boiling point at normal pressure; decomposes at 150 °C
Melting Point 63.5 °C
Solubility In water, 10.2 mg/L at 20 °C and pH 7
Density 1.4 g/cm³
Vapor Pressure 0.0000014 [mmHg]
LogP log Kow = 5.06 at pH 6.5; log Kow = 5.10 at pH 6.9; log Kow = 5.12 at pH 7.9
Stability/Shelf Life Stable under recommended storage conditions.
Decomposition Decomposes on burning. This produces toxic and corrosive fumes including nitrogen oxides, hydrogen fluoride, and hydrogen chloride.
Dissociation Constants pKa = 3.70 at 25 °C
Collision Cross Section 177.09 Ų [M+H]+
Kovats Retention Index 2057
Chemical Classes Pesticides -> Fungicides

COMPUTED DESCRIPTORS

Molecular Weight 345.75 g/mol
XLogP3 4
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 6
Rotatable Bond Count 6
Exact Mass 345.0855743 g/mol
Monoisotopic Mass 345.0855743 g/mol
Topological Polar Surface Area 39.4 Ų
Heavy Atom Count 23
Formal Charge 0
Complexity 406
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Triflumizole is a carboxamidine resulting from the formal condensation of the amino group of 4-chloro-2-(trifluoromethyl)aniline with the oxygen of the acetyl group of N-(propoxyacetyl)imidazole. A sterol demethylation inhibitor, it is used as a fungicide for the control of powdery mildew, scab and other diseases on a variety of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of monochlorobenzenes, a member of imidazoles, a member of (trifluoromethyl)benzenes, a carboxamidine, an ether, a conazole fungicide and an imidazole fungicide.