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 |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06  Health Hazard GHS08  Environment GHS09 |
| GHS Hazard Statements |
H301:Acute toxicity,oral H373:Specific target organ toxicity, repeated exposure H410:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P201:Obtain special instructions before use. P202:Do not handle until all safety precautions have been read and understood. P260:Do not breathe dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P273:Avoid release to the environment. P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. |
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.