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2,2,2-Trichloroacetamide

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2,2,2-Trichloroacetamide

EINECS 209-849-3
CAS No. 594-65-0 Density 1.682 g/cm3
PSA 43.09000 LogP 1.54220
Solubility 13 g/L (20 °C) in water Melting Point 139-141 °C(lit.)
Formula C2H2Cl3NO Boiling Point 239 °C at 760 mmHg
Molecular Weight 162.403 Flash Point 88.5 °C
Transport Information UN 2811 6 Appearance white solid
Safety 36/37-45-37/39-26 Risk Codes 23/24/25-36/37/38-22
Molecular Structure Molecular Structure of 594-65-0 (2,2,2-Trichloroacetamide) Hazard Symbols ToxicT,IrritantXi,HarmfulXn
Synonyms

2,2,2-Trichloroacetamide;NSC 16599;Trichloroacetamide;a,a,a-Trichloroacetamide;

Article Data 89

2,2,2-Trichloroacetamide Consensus Reports

Reported in EPA TSCA Inventory.

2,2,2-Trichloroacetamide 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.

Uses of Trichloroacetamide: it can be used to produce trichloro-acetic acid-(hydroxymethyl-amide). This reaction will need reagent hydrochloric acid.

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.

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