CHEMICAL AND PHYSICAL PROPERTIES
| Color/Form | White to light beige crystalline powder |
|---|---|
| Boiling Point | BP: 587 °C (calc) |
| Melting Point | 139.1-144.5 °C |
| Solubility | In n-hexane <0.1, xylene 8, n-octanol 58, isopropanol 87, acetonitrile 69, DMSO 126, dichloromethane 88, ethyl acetate, polyethylene glycol and acetone all >250 (all in g/L, 20 °C) |
| Density | 1.36 at 20 °C |
| Vapor Pressure | Less than 3.0X10-7 mm Hg at 20 °C |
| LogP | log Kow = 4.05 (unbuffered, 20 °C), 4.16 (pH 4), 3.82 (pH 7), 2.00 (pH 9) |
| Dissociation Constants | pKa = 6.9 |
| Collision Cross Section | 172.02 Ų [M+Na]+ 171.62 Ų [M-H]- |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Environment GHS09 |
| GHS Hazard Statements |
H410: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 | 344.3 g/mol |
|---|---|
| XLogP3 | 2.7 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Exact Mass | 343.0312887 g/mol |
| Monoisotopic Mass | 343.0312887 g/mol |
| Topological Polar Surface Area | 80 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 458 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2-dihydro-1,2,4-triazole-3-thione is a member of the class of triazoles that is 1,2,4-triazole-3-thione substituted at position 2 by a 2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl group. It is a member of monochlorobenzenes, a member of triazoles, a tertiary alcohol, a member of cyclopropanes and a thiocarbonyl compound.