CAS Number545-06-2
SynonymsEINECS 208-885-7; UNII:6397DL8869; Trichloroacetonitrile; 2,2,2-trichloroacetonitrile; MFCD00001842
Molecular FormulaCl3CCN
Molecular Weight144.39
Purity98%
Density1.6±0.1 g/cm3
Boiling Point83-84 °C (lit.)
Melting Point-42 °C
AppearanceColorless to light yellow liquid
EINECS208-885-7
Symbol
Signal WordWarning
| Chemical & Physical Properties | |
|---|---|
| CAS Number | 545-06-2 |
| Catalog No. | 2A-9016007 |
| Chinese Name | 三氯乙腈 |
| Synonyms | EINECS 208-885-7; UNII:6397DL8869; Trichloroacetonitrile; 2,2,2-trichloroacetonitrile; MFCD00001842 |
| Molecular Formula | Cl3CCN |
| Molecular Weight | 144.39 |
| Purity | 98 |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 83-84 °C (lit.) |
| Melting Point | -42 °C |
| Appearance | Colorless to light yellow liquid |
| Water Solubility | <0.1 g/100 mL at 21.5°C | <0.1 g/100 mL at 21.5 ºC |
| Storage Condition | Storage precautions: Store in a cool, ventilated w |
| Packaging | II |
| Application | Trichloroacetonitrile is one of a series of contaminants produced by the reaction of chlorine in drinking water with background organic matter. Trichloroacetonitrile is an effective activator for the |
| EINECS | 208-885-7 |
| HTC | 29269095 |
| PubChem ID | 24900271 |
| MDL Number | MFCD00001842 |
| SMILES | ClC(Cl)(Cl)C#N |
| InChI | 1S/C2Cl3N/c3-2(4,5)1-6 |
| InChI Key | DRUIESSIVFYOMK-UHFFFAOYSA-N |
| Beilstein/REAXYS | 605572 |
| NACRES Code | NA.22 |
| UNSPSC | 12352117 |
| Hazard Symbols | 8 |
| MSDS | msds/16007_1_545_06_2.pdf |
| Bioactivity | Trichloroacetonitrile is among a number of contaminants found in drinking water produced by reactions of chlorine with background organic material. Trichloroacetonitrile is an efficient activating agent for the ipso-hydroxylation of arylboronic acids to phenolic compounds[1][2]. Related Catalog Research Areas >> Others Signaling Pathways >> Others >> Others References [1]. Fang Y, et al. Trichloroacetonitrile as an efficient activating agent for the ipso-hydroxylation of arylboronic acids to phenolic compounds. Org Biomol Chem. 2019;17(32):7558-7563. [2]. Smith MK, et al. Teratogenic effects of trichloroacetonitrile in the Long-Evans rat. Teratology. 1988;38(2):113-120. Chemical & Physical Properties Density 1.6±0.1 g/cm3 Boiling Point 85.7±0.0 °C at 760 mmHg Melting Point -42 °C Molecular Formula C2Cl3N Molecular Weight 144.387 Flash Point 10.5±20.2 °C Exact Mass 142.909637 PSA 23.79000 LogP 2.54 Vapour Pressure 68.6±0.1 mmHg at 25°C Index of Refraction 1.489 InChIKey DRUIESSIVFYOMK-UHFFFAOYSA-N SMILES N#CC(Cl)(Cl)Cl Stability Stable, but water sensitive. Incompatible with acids, water, steam. May hydrolyze in alkali or acid conditions. Flammable. Water Solubility <0.1 g/100 mL at 21.5°C | <0.1 g/100 mL at 21.5 ºC |
| Use of | Trichloroacetonitrile is among a number of contaminants found in drinking water produced by reactions of chlorine with background organic material. Trichloroacetonitrile is an efficient activating agent for the ipso-hydroxylation of arylboronic acids to phenolic compounds[1][2]. Properties Articles10 Name Trichloroacetonitrile Synonym More Synonyms Trichloroacetonitrile Biological Activity Description Trichloroacetonitrile is among a number of contaminants found in drinking water produced by reactions of chlorine with background organic material. Trichloroacetonitrile is an efficient activating agent for the ipso-hydroxylation of arylboronic acids to phenolic compounds[1][2]. Related Catalog Research Areas >> Others Signaling Pathways >> Others >> Others References [1]. Fang Y, et al. Trichloroacetonitrile as an efficient activating agent for the ipso-hydroxylation of arylboronic acids to phenolic compounds. Org Biomol Chem. 2019;17(32):7558-7563. [2]. Smith MK, et al. Teratogenic effects of trichloroacetonitrile in the Long-Evans rat. Teratology. 1988;38(2):113-120. Chemical & Physical Properties Exact Mass 142.909637 PSA 23.79000 Index of Refraction 1.489 InChIKey DRUIESSIVFYOMK-UHFFFAOYSA-N SMILES N#CC(Cl)(Cl)Cl Stability Stable, but water sensitive. Incompatible with acids, water, steam. May hydrolyze in alkali or acid conditions. Flammable. |
| Tax Rebate | 9.0% |
| Supervision | None MFN tariff: 6.5% Ordinary tariff: 30.0% |
| Transport Info | Product name: Summary HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0% |
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