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CAS No.: | 2533-69-9 |
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Name: | METHYL 2,2,2-TRICHLOROACETIMIDATE |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C3H4Cl3NO |
Molecular Weight: | 176.43 |
Synonyms: | Acetimidicacid, 2,2,2-trichloro-, methyl ester (6CI,7CI,8CI);Methyl2,2,2-trichloroacetimidate;Methyl trichloroacetimidate;NSC 306728;Trichloroacetimidic acid methyl ester; |
EINECS: | 219-796-8 |
Density: | 1.51 g/cm3 |
Melting Point: | -30 °C |
Boiling Point: | 148.5 °C at 760 mmHg |
Flash Point: | 73.9 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 33.08000 |
LogP: | 2.08000 |
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The Ethanimidic acid,2,2,2-trichloro-, methyl ester, with the CAS registry number 2533-69-9, is also known as Trichloroacetimidic acid methyl ester. It belongs to the product categories of Amidates/Imidates; Nitrogen Compounds; Organic Building Blocks. Its EINECS registry number is 219-796-8. This chemical's molecular formula is C3H4Cl3NO and molecular weight is 176.43. What's more, both its IUPAC name is Methyl 2,2,2-trichloroethanimidate.
Physical properties about this chemical are: (1)ACD/LogP: 1.60; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.6; (4)ACD/LogD (pH 7.4): 1.6; (5)ACD/BCF (pH 5.5): 9.73; (6)ACD/BCF (pH 7.4): 9.74; (7)ACD/KOC (pH 5.5): 177.38; (8)ACD/KOC (pH 7.4): 177.47; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 21.59 Å2; (13)Index of Refraction: 1.493; (14)Molar Refractivity: 33.81 cm3; (15)Molar Volume: 116.1 cm3; (16)Polarizability: 13.4×10-24cm3; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.51 g/cm3; (19)Flash Point: 73.9 °C; (20)Enthalpy of Vaporization: 36.96 kJ/mol; (21)Boiling Point: 148.5 °C at 760 mmHg; (22)Vapour Pressure: 5.34 mmHg at 25 °C.
Preparation of Ethanimidic acid,2,2,2-trichloro-, methyl ester: this chemical can be prepared by Trichloroacetonitrile. This reaction needs reagent Mn(OCOCH3)2 and solvent Methanol at temperature of 20 °C. The reaction time is 48 hours. The yield is 33 %.
Uses of Ethanimidic acid,2,2,2-trichloro-, methyl ester: it is used to produce other chemicals. For example, it is used to produce 2-Trichloromethylbenzimidazole-4-carboxylic acid. The reaction occurs with reagent 2,3-Diamino-benzoic acid and solvent Methanol. This reaction will occur at temperature of ambient temperature. The yield is 59 %.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and 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)C(=[N@H])OC
(2) InChI: InChI=1/C3H4Cl3NO/c1-8-2(7)3(4,5)6/h7H,1H3/b7-2-
(3) InChIKey: OGBINJLTBZWRRB-UQCOIBPSBC