Physicochemical Properties
| Molecular Formula | C₂H₃CL₃O |
| Molecular Weight | 149.40 |
| Exact Mass | 147.924 |
| CAS # | 115-20-8 |
| PubChem CID | 8259 |
| Appearance | Colorless to light yellow liquid |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 152.1±35.0 °C at 760 mmHg |
| Melting Point | 17.8 °C(lit.) |
| Flash Point | 45.8±25.9 °C |
| Vapour Pressure | 1.3±0.6 mmHg at 25°C |
| Index of Refraction | 1.499 |
| LogP | 1.38 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Heavy Atom Count | 6 |
| Complexity | 38.5 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | ClC(C([H])([H])O[H])(Cl)Cl |
| InChi Key | KPWDGTGXUYRARH-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2 |
| Chemical Name | 2,2,2-trichloroethanol |
| Synonyms | 2,2,2Trichloroethanol; 2,2,2 Trichloroethanol |
| HS Tariff Code | 2934.99.9001 |
| Storage |
Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| ln Vitro | 2,2,2-Trichloroethanol causes the middle cerebral artery to dilate and opens non-classical potassium channels in the cerebral vascular smooth muscle [1]. |
| ADME/Pharmacokinetics |
Metabolism / Metabolites Trichloroethanol is a known human metabolite of Trichloroethane. |
| References |
[1]. 2,2,2-trichloroethanol Activates a Nonclassical Potassium Channel in Cerebrovascular Smooth Muscle and Dilates the Middle Cerebral Artery. J Pharmacol Exp Ther. 2010 Mar;332(3):803-10. |
| Additional Infomation |
2,2,2-trichloroethanol is a chloroethanol. It has a role as a mouse metabolite. 2,2,2-Trichloroethanol has been reported in Bos taurus and Euglena gracilis with data available. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~669.34 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (16.73 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (16.73 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (16.73 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 6.6934 mL | 33.4672 mL | 66.9344 mL | |
| 5 mM | 1.3387 mL | 6.6934 mL | 13.3869 mL | |
| 10 mM | 0.6693 mL | 3.3467 mL | 6.6934 mL |