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2,2,2-Trichlorethanol
2,2,2-TRICHLOROETHANOL · CCl3CH2OH · Ethanol, 2,2,2-trichloro- · 2,2,2-Trichloroethan-1-ol · 2,2,2-Trichloro-1-ethanol · 2,2,2-trichloroethylalcohol · Ethapon · oroethanoL
Identifikatoren & physikalische Daten
| CAS No. | 115-20-8 |
|---|---|
| Summenformel | C2H3Cl3O |
| Durchschnittliche Molmasse | 149,4 g/mol |
| Monoisotopische Masse | 147,92494776 g/mol |
| SMILES | OCC(Cl)(Cl)Cl |
| InChIKey | KPWDGTGXUYRARH-UHFFFAOYSA-N |
| PubChem CID | 8259 |
| ChEMBL | CHEMBL1171 |
| ChEBI | CHEBI:28094 |
| EC No. | 204-071-0 |
| DTXSID | DTXSID1021950 |
| Lokaler Name | 2,2,2-Trichlorethanol |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 38,5 |
| Stoffklassen | Other Classes -> Halogenated Alcohols |
| Arzneimittel | Pharmaceuticals -> Metabolite of Chloral hydrate |
| SpringerMaterials Properties | Optical coefficient |
| LogP (Verteilungskoeffizient) | 1.42 |
| Dichte | 1.54 @25 °C1.56 g/mL at 20 °C (lit.) |
| Löslichkeit | 83.3 mg/mL at 25 °C83g/lSlightly soluble in water. |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Siedepunkt | 150 °C @760 [mm Hg]152-154 °C (lit.) |
| Schmelzpunkt | 19 °C17.8 °C17.8 °C (lit.) |
| Dampfdruck | 1.08 [mmHg]1 [mm Hg] @20 °C1 mm Hg ( 20 °C) |
| Physical Description | Hygroscopic liquid with an ethereal odormp = 18 deg C[Merck Index] |
| Dampfdichte | 5.16 (vs air) |
| Brechungsindex | n20/D 1.49(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 12.24(at 25℃) |
| Farbe | Clear colorless to light yellow |
| Wichte | 1.560 (20/4℃) |
| Geruch | ethereal odor |
| pH | 5-6 (H2O, 20℃)(saturated solution) |
| Merck | 14,9638 |
| BRN | 1697495 |
| Henry-Konstante | 1.7×100 mol/(m3Pa) at 25℃, Wang et al. (2017) |
| InChI | 1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2 |
| InChIKey | KPWDGTGXUYRARH-UHFFFAOYSA-N |
| SMILES | OCC(Cl)(Cl)Cl |
| CAS Datenbank | 115-20-8(CAS DataBase Reference) |
| NIST chemische Informationen | Ethanol, 2,2,2-trichloro-(115-20-8) |
| EPA chemische Informationen | 2,2,2-Trichloroethanol (115-20-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Ethanol, 2,2,2-trichloro-2,2,2-Trichloroethanol: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Causes changes in lungs in oral lethal-dose studies of mice and ratsCauses changes in urine, red blood cells, and renal function tests in repeated dose oral studies of rats[RTECS] A metabolite of chloral hydrate and trichloroethylene[REPROTOX] An irritant[Aldrich MSDS] See Chloral hydrate. |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Protective Action Criteria (PAC) | 2.0 [mg/m3]22 [mg/m3]130 [mg/m3] |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| F | 3-21 |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 1760 |
| Zollcode | 29055910 |
| RTECS-Nr. | KM3850000 |
| R-Sätze (R) | 22-41-67 |
| Toxizität | LDLo orl-rat: 500 mg/kg CRAAA7 17,258,38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-39 |
| Gefahrenklasse | 8Acute Tox. 4 OralEye Dam. 1STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
| Selbstentzündungstemperatur | 151°C |
Anwendungen & Verwendung
Verwenden
2,2,2-Trichloroethanol (TCE) is an active metabolite of Trichloroacetaldehyde monohydrate [chloral hydrate (CH)] (T774055), a sedative/hypnotic that increases cerebral blood flow (CBF).