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1,1,2-Trichloroethane

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Name

1,1,2-Trichloroethane

EINECS 201-166-9
CAS No. 79-00-5 Density 1.388 g/cm3
PSA 0.00000 LogP 2.02890
Solubility 4 g/L (20 °C) in water Melting Point -37 °C
Formula C2H3Cl3 Boiling Point 112.005 °C at 760 mmHg
Molecular Weight 133.405 Flash Point 31.026 °C
Transport Information N/A Appearance colourless liquid with a mild chloroform odour
Safety 9-36/37-46-45-16 Risk Codes 20/21/22-40-66-39/23/24/25-23/24/25-11
Molecular Structure Molecular Structure of 79-00-5 (1,1,2-Trich loroethane) Hazard Symbols HarmfulXn,IrritantXi,ToxicT,FlammableF
Synonyms

NSC 405074;Vinyltrichloride;b-T;b-Trichloroethane;

Article Data 96

1,1,2-Trichloroethane Specification

The IUPAC name of this chemical is 1,1,2-trichloroethane. With the CAS registry number 79-00-5, it is also named as Vinyltrichloride. The product's categories are Industrial / Fine Chemicals; CFC; Refrigerants; Organics; Analytical Chemistry; Standard Solution of Volatile Organic Compounds for Water & Soil Analysis; Standard Solutions (VOC); Chemical Class; ChloroVolatiles / Semivolatiles; Halogenated; Alkyl; Halogenated Hydrocarbons; Organic Building Blocks. It is colourless liquid with a mild chloroform odour which is miscible with alcohols, ethers, ketones and esters. 1,1,2-Trichloroethane is sensitive to light and heat and incompatible with strong oxidizing agents and strong bases. In addition, it reacts violently with sodium, potassium, magnesium, and aluminum. Additioanally, this chemical is highly flammable, so people should keep it away from sources of ignition and keep container in a well-ventilated place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.924; (4)ACD/LogD (pH 7.4): 1.924; (5)ACD/BCF (pH 5.5): 17.074; (6)ACD/BCF (pH 7.4): 17.074; (7)ACD/KOC (pH 5.5): 265.295; (8)ACD/KOC (pH 7.4): 265.295; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.45; (13)Molar Refractivity: 25.821 cm3; (14)Molar Volume: 96.08 cm3; (15)Polarizability: 10.236×10-24 cm3; (16)Surface Tension: 29.773 dyne/cm; (17)Enthalpy of Vaporization: 34.82 kJ/mol; (18)Vapour Pressure: 26.128 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 131.930033; (21)MonoIsotopic Mass: 131.930033; (22)Heavy Atom Count: 5; (23)Complexity: 18.9.

Preparation of 1,1,2-Trichloroethane: Adding trichloroethane to the reactor, and then adding vinyl chloride and chlorine (molar ratio 1:1.2) at 20-25 °C for chloride synthesis. After washing and separating, we can get the product.

Uses of 1,1,2-Trichloroethane: It is used as a solvent of fats, oils, waxes and resins, as extractant of dyes and spices, as intermediate of resin and rubber, and as an intermediate in the synthesis of 1,1-dichloroethane. It also can react with benzenethiol to get 1,1-Dichlor-2-phenylthio-ethan. This reaction needs reagents K2CO3, KI, 18-crown-6 and solvent xylene by heating. The reaction time is 2 hours. The yield is 98%.

When you are using this chemical, please be cautious about it as the following:
 It is not only harmful by inhalation, in contact with skin and if swallowed, but also toxic by inhalation, in contact with skin and if swallowed. And it also has limited evidence of a carcinogenic effect. Repeated exposure may cause skin dryness or cracking. If you want to contact this product, you must wear suitable protective clothing and gloves. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) If swallowed, seek medical advice immediately and show this container or label. Besides, 1,1,2-Trichloroethane is a central nervous system depressant and inhalation of vapors may cause dizziness, drowsiness, headache, nausea, shortness of breath, unconsciousness, or cancer.

People can use the following data to convert to the molecule structure.
1. SMILES:C(C(Cl)Cl)Cl
2. InChI:InChI=1/C2H3Cl3/c3-1-2(4)5/h2H,1H2
3. InChIKey:UBOXGVDOUJQMTN-UHFFFAOYAA

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LCLo inhalation 13100mg/m3/4. (13100mg/m3) SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE

BEHAVIORAL: GENERAL ANESTHETIC

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS
Archiv fuer Hygiene und Bakteriologie. Vol. 116, Pg. 131, 1936.
dog LD50 intraperitoneal 450mg/kg (450mg/kg) LIVER: LIVER FUNCTION TESTS IMPAIRED Toxicology and Applied Pharmacology. Vol. 10, Pg. 119, 1967.
dog LDLo intravenous 95mg/kg (95mg/kg)   Quarterly Journal of Pharmacy & Pharmacology. Vol. 7, Pg. 205, 1934.
dog LDLo oral 500mg/kg (500mg/kg) BEHAVIORAL: SLEEP

LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), ZONAL"
American Journal of Hygiene. Vol. 16, Pg. 325, 1932.
guinea pig LDLo intraperitoneal 970mg/kg (970mg/kg)   Annals of Occupational Hygiene. Vol. 19, Pg. 115, 1976.
guinea pig LDLo skin 970mg/kg (970mg/kg)   Annals of Occupational Hygiene. Vol. 19, Pg. 115, 1976.
mouse LD50 intraperitoneal 494mg/kg (494mg/kg)   Toxicology and Applied Pharmacology. Vol. 9, Pg. 139, 1966.
mouse LD50 oral 378mg/kg (378mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH
Drug and Chemical Toxicology. Vol. 8, Pg. 333, 1985.
 
mouse LD50 subcutaneous 227mg/kg (227mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 123, Pg. 224, 1958.
rabbit LD50 skin 3730uL/kg (3.73mL/kg)   American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.
rabbit LDLo subcutaneous 500mg/kg (500mg/kg)   Quarterly Journal of Pharmacy & Pharmacology. Vol. 7, Pg. 205, 1934.
rat LCLo inhalation 500ppm/4H (500ppm)   Union Carbide Data Sheet. Vol. 6/28/1972,
rat LD50 intraperitoneal 265mg/kg (265mg/kg)   Environmental Research. Vol. 40, Pg. 411, 1986.
rat LD50 oral 836mg/kg (836mg/kg)   Office of Toxic Substances Report. Vol. OTS0515584,

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