CAS No.115-20-8,Trichloroethanol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	115-20-8
Name:	Trichloroethanol
Article Data:	65

Formula:	C₂H₃Cl₃O
Molecular Weight:	149.404
Synonyms:	(Hydroxymethyl)trichloromethane;2,2,2-Trichloroethanol;2,2,2-Trichloroethyl alcohol;NSC 66407;b,b,b-Trichloroethanol;
EINECS:	204-071-0
Density:	1.602 g/cm³
Melting Point:	17.8 °C(lit.)
Boiling Point:	152.066 °C at 760 mmHg
Flash Point:	45.768 °C
Solubility:	Slightly soluble in water.
Appearance:	Clear colourless to light yellow liquid
Hazard Symbols:	Xn
Risk Codes:	22-41
Safety:	26-39
Transport Information:	UN 1760
PSA:	20.23000
LogP:	1.34890

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Consensus Reports

EPA Genetic Toxicology Program. Reported in EPA TSCA Inventory.

Specification

The Trichloroethanol, with the CAS registry number 115-20-8, is also known as Ethanol, 2,2,2-trichloro-. It belongs to the product category of Miscellaneous. Its EINECS registry number is 204-071-0. This chemical's molecular formula is C₂H₃Cl₃O and molecular weight is 149.40. What's more, both its IUPAC name and systematic name are the same which is called 2,2,2-Trichloroethanol. It should be stored in a cool, dry and well-ventilated place. In humans, its pharmacological effects are similar to those of chloral hydrate: it is used as a sedative or a hypnotic.

Physical properties about Trichloroethanol are: (1)ACD/LogP: 0.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.97; (4)ACD/LogD (pH 7.4): 0.97; (5)ACD/BCF (pH 5.5): 3.21; (6)ACD/BCF (pH 7.4): 3.21; (7)ACD/KOC (pH 5.5): 80.25; (8)ACD/KOC (pH 7.4): 80.25; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.23 Å²; (13)Index of Refraction: 1.499; (14)Molar Refractivity: 27.363 cm³; (15)Molar Volume: 93.257 cm³; (16)Polarizability: 10.847×10^-24 cm³; (17)Surface Tension: 43.047 dyne/cm; (18)Density: 1.602 g/cm³; (19)Flash Point: 45.768 °C; (20)Enthalpy of Vaporization: 45.299 kJ/mol; (21)Boiling Point: 152.066 °C at 760 mmHg; (22)Vapour Pressure: 1.331 mmHg at 25 °C.

Preparation of Trichloroethanol: this chemical can be prepared by trichloroacetic acid ethyl ester. This reaction needs reagent LiBH₄ and solvent diethyl ether at temperature of 25 °C. The reaction time is 0.25 hour. The yield is 80 %.

Trichloroethanol can be prepared by trichloroacetic acid ethyl ester.

Uses of Trichloroethanol: (1) it is used as organic synthesis and drug intermediates; (2) it is used to produce other chemicals. For example, it can react with benzoyl chloride to get benzoic acid-(2,2,2-trichloro-ethyl ester). The reaction occurs with reagent NEt₃ and and solvent tetrahydrofuran at temperature of 0-20 °C. The yield is 87 %.

Trichloroethanol can react with benzoyl chloride to get benzoic acid-(2,2,2-trichloro-ethyl ester).

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health. It is harmful if swallowed and it has serious damage to eyes. Therefore, you should wear suitable eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: ClC(Cl)(Cl)CO
(2) InChI: InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2
(3) InChIKey: KPWDGTGXUYRARH-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	oral	500mg/kg (500mg/kg)	LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Current Researches in Anesthesia and Analgesia. Vol. 17, Pg. 258, 1938.
rabbit	LDLo	intravenous	50mg/kg (50mg/kg)	BEHAVIORAL: SLEEP	Journal of Pharmacology and Experimental Therapeutics. Vol. 63, Pg. 453, 1938.
rabbit	LDLo	rectal	500mg/kg (500mg/kg)	LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Current Researches in Anesthesia and Analgesia. Vol. 17, Pg. 258, 1938.
rat	LDLo	intraperitoneal	300mg/kg (300mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC	Journal of Pharmacology and Experimental Therapeutics. Vol. 63, Pg. 453, 1938.
rat	LDLo	oral	500mg/kg (500mg/kg)	LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Current Researches in Anesthesia and Analgesia. Vol. 17, Pg. 258, 1938.