Grundinformationen
- Standard-SMILES
OCC(Cl)(Cl)Cl- InChIKey
KPWDGTGXUYRARH-UHFFFAOYSA-N- Summenformel
- C2H3Cl3O
- Durchschnittliche Molmasse
- 149,4 g/mol
- Monoisotopische Masse
- 147,92494776
Überblick
2,2,2-trichloroethanol is a chloroethanol. It has a role as a mouse metabolite.
Namen und Bezeichner
- Bevorzugter Name
- Trichloroethanol
- IUPAC
- 2,2,2-trichloroethanol
- Lokaler Name
- 2,2,2-Trichlorethanol
- Englischer Name
- Trichloroethanol
- Summenformel
- C2H3Cl3O
- Molmasse
- 149.4
Namen und Synonyme
2,2,2-TRICHLOROETHANOL115-20-8TrichloroethanolTrichloroethyl alcoholEthanol, 2,2,2-trichloro-2,2,2-Trichloroethan-1-ol2,2,2-Trichloro-1-ethanol(Hydroxymethyl)trichloromethaneAW835AJ62NDTXSID1021950NSC-66407CHEBI:28094
Weitere Namen anzeigen
CCl3CH2OH2,2,2-trichloroethylalcoholEthaponoroethanoL38310883062,2,2-TrichL
NSC66407RefChem:80791DTXCID401950204-071-0Trichlorethanol2,2,2-Trichloroethyl alcoholC2H3Cl3O2,2,2-trichloro-ethanol
Datenbank-Bezeichner
- CAS
115-20-8- PubChem CID
- 8259
- DTXSID
DTXSID1021950- ChEMBL
CHEMBL1171、CHEMBL449666- ChEBI
CHEBI:28094- UNII
- AW835AJ62N
- EC Number
- 204-071-0
- Nikkaji
- J2.895I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,4
- Polarare Oberfläche (TPSA)
- 20,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 6
- Formalladung
- 0
- Komplexität
- 38,5
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Halogenated Alcohols
DrugsPharmaceuticals -> Metabolite of Chloral hydrate
SpringerMaterials PropertiesOptical coefficient
LogP1.42
Density1.54 @25 °C
Solubility83.3 mg/mL at 25 °C
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point150 °C @760 [mm Hg]
Melting Point
19 °C
17.8 °C
Vapor Pressure
1.08 [mmHg]
1 [mm Hg] @20 °C
Physical Description
Hygroscopic liquid with an ethereal odor; mp = 18 deg C; [Merck Index]
Liquid
Physikochemische Eigenschaften
- Schmelzpunkt
- 17.8 °C · 17.8 °C (lit.)
- Siedepunkt
- 152 · 152-154 °C (lit.)
- Dichte
- 1.56 g/mL · 1.56 g/mL at 20 °C (lit.)
- Dampfdichte
- 5.16 · 5.16 (vs air)
- Dampfdruck
- 1 mm · 1 mm Hg ( 20 °C)
- Brechungsindex
- 20 · n20/D 1.49(lit.)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 83 g/l · 83g/l
- Aggregatzustand
- Liquid
- pka
- 12.24 · 12.24(at 25℃)
- Farbe
- Clear colorless to light yellow
- Wichte
- 1.56 · 1.560 (20/4℃)
- Geruch (Odor)
- ethereal odor
- PH
- 5 · 5-6 (H2O, 20℃)(saturated solution)
- Wasserlöslichkeit
- Slightly soluble in water.
- Merck
- 14 · 14,9638
- BRN
- 1697495 · 1697495
- Henry's Law Constant
- 1.7 · 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 · 115-20-8(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · Ethanol, 2,2,2-trichloro-(115-20-8)
- EPA chemische Informationen
- 2 · 2,2,2-Trichloroethanol (115-20-8)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H302 (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.
Gefahrenhinweise
Regulatory Information
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
Hazards Summary
Causes changes in lungs in oral lethal-dose studies of mice and rats; Causes 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 CategoriesAcute Tox. 4 (100%)
Sicherheit und Schutzausrüstung
Protective Action Criteria (PAC)
2.0 [mg/m3]
22 [mg/m3]
130 [mg/m3]
Toxikologische Informationen
Adverse EffectsNeurotoxin - Acute solvent syndrome
Sicherheitsdaten
- F
- 3-21
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- 1760
- hs_code
- 29055910
- RTECS-Nr.
- KM3850000
- risk_code
- 22-41-67
- Toxizität
- LDLo orl-rat: 500 mg/kg CRAAA7 17,258,38
- hazard_code
- Xn
- safety_code
- 26-39
- hazard_class
- 8
- packing_group
- III
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1STOT SE 3
- Selbstentzündungstemperatur
- 151°C
Chemie und Industrie
Pharmakologische Informationen
Metabolism/MetabolitesTrichloroethanol is a known human metabolite of Trichloroethane.
Verwendung und Herstellung
UsesUsed as a therapeutic sedative and hypnotic; [Merck Index]
General Manufacturing InformationEthanol, 2,2,2-trichloro-: ACTIVE
Anwendungen
Verwenden2,2,2-Trichloroethanol (TCE) is an active metabolite of Trichloroacetaldehyde monohydrate [chloral hydrate (CH)] (T774055), a sedative/hypnotic that increases cerebral blood flow (CBF).
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