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| CAS No.: | 79-00-5 |
|---|---|
| Name: | 1,1,2-Trich loroethane |
| Article Data: | 96 |
| Molecular Structure: | |
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|
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| Formula: | C2H3Cl3 |
| Molecular Weight: | 133.405 |
| Synonyms: | NSC 405074;Vinyltrichloride;b-T;b-Trichloroethane; |
| EINECS: | 201-166-9 |
| Density: | 1.388 g/cm3 |
| Melting Point: | -37 °C |
| Boiling Point: | 112.005 °C at 760 mmHg |
| Flash Point: | 31.026 °C |
| Solubility: | 4 g/L (20 °C) in water |
| Appearance: | colourless liquid with a mild chloroform odour |
| Hazard Symbols: |
 Xn, Xi, T, F
|
| Risk Codes: | 20/21/22-40-66-39/23/24/25-23/24/25-11 |
| Safety: | 9-36/37-46-45-16 |
| PSA: | 0.00000 |
| LogP: | 2.02890 |
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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%.
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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, |