131983-72-7
Product Name:
TRITICONAZOLE
Formula:
C17H20ClN3O
Synonyms:
(RS)-(E)-5-(4-Chlorobenzylidene)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Color/Form | White powder |
|---|---|
| Odor | Odorless at 22 °C |
| Melting Point | 139-140.5 °C |
| Solubility | In water, 9.3 mg/L at 20 °C, independent of pH |
| Density | 1.326-1.369 at 20 °C |
| Vapor Pressure | VP: <1X10-5 mPa at 50 °C, Slight decomposition at 180 °C |
| LogP | log Kow = 3.29 at 20 °C |
| Stability/Shelf Life | Slight decomposition at 180 °C. |
| Decomposition | When heated to decomposition it emits toxic vapors of /nitrogen oxides and Cl-/. |
| Collision Cross Section | 179.18 Ų [M+H]+ [CCS Type: TW] |
SAFETY INFORMATION
| Pictogram(s) |
 Environment GHS09 |
| GHS Hazard Statements |
H411:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P273:Avoid release to the environment. P391:Collect spillage. Hazardous to the aquatic environment P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 317.8 g/mol |
|---|---|
| XLogP3 | 3.1 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 317.1294900 g/mol |
| Monoisotopic Mass | 317.1294900 g/mol |
| Topological Polar Surface Area | 50.9 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 432 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
(5E)-5-(4-chlorobenzylidene)-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentanol is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzylidene and geminal dimethyl substituents at positions 1, 2 and 5 respectively. It is a member of triazoles, a member of monochlorobenzenes, a member of cyclopentanols, a tertiary alcohol and an olefinic compound.