CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Colorless solid; [Merck Index] Technical product: White to beige solid; [eChemPortal: ESIS] White powder; [MSDSonline] |
|---|---|
| Color/Form | Colorless crystals |
| Melting Point | 105 °C |
| Solubility | In water, 36 mg/L at pH 5-9, 20 °C |
| Vapor Pressure | 0.00000001 [mmHg] |
| LogP | log Kow = 3.7 |
| Stability/Shelf Life | Stable to elevated temperatures, and to photolysis and hydrolysis in pure water, under sterile conditions... . |
| Decomposition | When heated to decomposition it emits toxic vapors of /hydrogen chloride and nitrogen oxides/. |
| Collision Cross Section | 167.37 Ų [M+H]+ [CCS Type: TW] |
| Kovats Retention Index | 2354.5 |
| Chemical Classes | Pesticides -> Fungicides |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07  Health Hazard GHS08  Environment GHS09 |
| GHS Hazard Statements |
H302:Acute toxicity,oral 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. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P273:Avoid release to the environment. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P308+P313:IF exposed or concerned: Get medical advice/attention. |
COMPUTED DESCRIPTORS
| Molecular Weight | 307.82 g/mol |
|---|---|
| XLogP3 | 3.7 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Exact Mass | 307.1451400 g/mol |
| Monoisotopic Mass | 307.1451400 g/mol |
| Topological Polar Surface Area | 50.9 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 326 |
| 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
1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol is a tertiary alcohol that is pentan-3-ol substituted by a 4-chlorophenyl, methyl, methyl, and a 1H-1,2,4-triazol-1-ylmethyl at positions 1, 4, 4 and 3 respectively. It is a member of monochlorobenzenes, a member of triazoles and a tertiary alcohol.