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113096-99-4

113096-99-4 structural image
Product Name: Cyproconazol
Formula: C15H18ClN3O
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CHEMICAL AND PHYSICAL PROPERTIES

Color/Form Colorless crystals from hexane/CH2Cl2
Odor Odorless
Boiling Point >250 °C
Melting Point 106.2-106.9 °C
Solubility Readily soluble in acetone, ethanol, xylene, and dimethyl sulfoxide
Density 1.25 g/cu cm
Vapor Pressure 2.59X10-7 mm Hg at 25 °C
LogP log Kow = 2.90
Decomposition When heated to decomposition it emits very toxic fumes of hydrogen chloride and nitrogen oxide.
Collision Cross Section 168.6 Ų [M+H]+ 168.59 Ų [M+H]+
Kovats Retention Index 2238 2240 2234 2238

COMPUTED DESCRIPTORS

Molecular Weight 291.77 g/mol
XLogP3 2.9
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 3
Rotatable Bond Count 5
Exact Mass 291.1138399 g/mol
Monoisotopic Mass 291.1138399 g/mol
Topological Polar Surface Area 50.9 Ų
Heavy Atom Count 20
Formal Charge 0
Complexity 331
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 2
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol is a tertiary alcohol that is butan-2-ol substituted by a 4-chlorophenyl group at position 2, a cyclopropyl group at position 3 and a 1H-1,2,4-triazol-1-yl group at position 1. It is a member of monochlorobenzenes, a tertiary alcohol, a member of triazoles and a member of cyclopropanes.