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| CAS No.: | 594-65-0 |
|---|---|
| Name: | 2,2,2-Trichloroacetamide |
| Article Data: | 89 |
| Molecular Structure: | |
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|
|
| Formula: | C2H2Cl3NO |
| Molecular Weight: | 162.403 |
| Synonyms: | 2,2,2-Trichloroacetamide;NSC 16599;Trichloroacetamide;a,a,a-Trichloroacetamide; |
| EINECS: | 209-849-3 |
| Density: | 1.682 g/cm3 |
| Melting Point: | 139-141 °C(lit.) |
| Boiling Point: | 239 °C at 760 mmHg |
| Flash Point: | 88.5 °C |
| Solubility: | 13 g/L (20 °C) in water |
| Appearance: | white solid |
| Hazard Symbols: |
 T, Xi, Xn
|
| Risk Codes: | 23/24/25-36/37/38-22 |
| Safety: | 36/37-45-37/39-26 |
| Transport Information: | UN 2811 6 |
| PSA: | 43.09000 |
| LogP: | 1.54220 |
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Specification
The Trichloroacetamide, with the CAS registry number 594-65-0, is also known as Acetamide, alpha-trichloro-. It belongs to the product categories of Organics; API Intermediates; Amides; Carbonyl Compounds; Organic Building Blocks. Its EINECS registry number is 209-849-3. This chemical's molecular formula is C2H2Cl3NO and molecular weight is 162.40238. Its IUPAC name is called 2,2,2-trichloroacetamide. The product should be sealed and stored in cool, dry place. It is off-white crystalline powder. What's more, it can be used as the raw material of organic synthesis.
Physical properties of Trichloroacetamide: (1)ACD/LogP: 1.15; (2)ACD/LogD (pH 5.5): 1.15; (3)ACD/LogD (pH 7.4): 1.15; (4)ACD/BCF (pH 5.5): 4.38; (5)ACD/BCF (pH 7.4): 4.38; (6)ACD/KOC (pH 5.5): 100.18; (7)ACD/KOC (pH 7.4): 100.18; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)Index of Refraction: 1.52; (11)Molar Refractivity: 29.39 cm3; (12)Molar Volume: 96.5 cm3; (13)Surface Tension: 49.6 dyne/cm; (14)Density: 1.682 g/cm3; (15)Flash Point: 88.5 °C; (16)Enthalpy of Vaporization: 47.59 kJ/mol; (17)Boiling Point: 239 °C at 760 mmHg; (18)Vapour Pressure: 0.0411 mmHg at 25°C.
Preparation: this chemical can be prepared by trichloroacetonitrile. This reaction will need reagent concentrated HCl.
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Uses of Trichloroacetamide: it can be used to produce trichloro-acetic acid-(hydroxymethyl-amide). This reaction will need reagent hydrochloric acid.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(=O)(C(Cl)(Cl)Cl)N
(2)InChI: InChI=1S/C2H2Cl3NO/c3-2(4,5)1(6)7/h(H2,6,7)
(3)InChIKey: UPQQXPKAYZYUKO-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04129, | |
| mouse | LDLo | intraperitoneal | 1100mg/kg (1100mg/kg) | Journal of the American Chemical Society. Vol. 63, Pg. 1437, 1941. | |
| rat | LDLo | oral | 500mg/kg (500mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 90, Pg. 260, 1947. |