3-OXO-3-THIOPHEN-2-YL-PROPIONITRILE
2-THENOYLACETONITRILE
CAS: 33898-90-7
Molecular Formula: C7H5NOS
3-OXO-3-THIOPHEN-2-YL-PROPIONITRILE - Names and Identifiers
3-OXO-3-THIOPHEN-2-YL-PROPIONITRILE - Physico-chemical Properties
| Molecular Formula | C7H5NOS |
| Molar Mass | 151.19 |
| Density | 1.2170 (rough estimate) |
| Melting Point | 134-138 °C |
| Boling Point | 360°C (rough estimate) |
| Solubility | Dichloromethane, Methanol |
| Appearance | Solid |
| Color | Off-White to Light Green Cyrstalline |
| BRN | 111990 |
| pKa | 7.46±0.10(Predicted) |
| Storage Condition | Keep in dark place,Sealed in dry,Store in freezer, under -20°C |
| Refractive Index | 1.5500 (estimate) |
| MDL | MFCD00052586 |
| Use | Application 2-thienyl acetylnitrile is an organic intermediate, which can be prepared from thiophene formaldehyde by first preparing thiophene carbonitrile and then reacting with sodium tert-butoxide to obtain 2-thienyl acetylnitrile. It has been reported in the literature that 2-thienylacetylnitriles can be used for the preparation of L-N-acetylthioproline. |
3-OXO-3-THIOPHEN-2-YL-PROPIONITRILE - Risk and Safety
| Hazard Symbols | Xn - Harmful |
| Risk Codes | R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. R41 - Risk of serious damage to eyes R22 - Harmful if swallowed |
| Safety Description | S36/37 - Wear suitable protective clothing and gloves. S39 - Wear eye / face protection. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. |
| UN IDs | 3276 |
| WGK Germany | 3 |
| HS Code | 29349990 |
| Hazard Class | 6.1 |
| Packing Group | III |
3-OXO-3-THIOPHEN-2-YL-PROPIONITRILE - Upstream Downstream Industry
| Raw Materials | Acetonitrile Sodium methanolate Chlorobenzene METHYL THIOPHENE-2-CARBOXYLATE |
| Downstream Products | ETHYL THIOPHENE-2-GLYOXYLATE |
3-OXO-3-THIOPHEN-2-YL-PROPIONITRILE - Preparation
250 ml of a three-neck bottle, install a thermometer and a stirrer, and add iodine (0.15mol) to the mixture of thiophene formaldehyde (R = H,0.1mol), acetonitrile (100ml) and ammonia water (2.0mol). Stirring at 10 ℃, HPLC tracking control reaction time. Then add Na2S2O3 to remove unreacted iodine, cool to 0 ℃, stir for 1 hour, and produce a large amount of crystals. Filtration and drying to obtain a light yellow solid with a yield of 90%.
250 ml three-neck bottle, install thermometer and mixer. Tetrahydrofuran (100ml) was added, cooled to 0°C, and then sodium tert-butoxide (0.5mol) was added. Acetonitrile (0.3mol) was added dropwise, the internal temperature was kept at 0 ℃, and stirred for 10 minutes. At 0 ℃, thienenonitrile (0.1mol,R = H) was added dropwise, and then stirred for 30 minutes (HPLC follow-up). Add hydrochloric acid and crushed ice to stop the reaction, slowly raise the temperature to room temperature, and continue stirring for 3 hours. Extraction using ethyl acetate, drying, and concentration gave 2-thienylacetonitrile as a pale yellow solid with 70% yield and 99.2% purity (HPLC).
Last Update：2024-04-10 22:29:15
3-OXO-3-THIOPHEN-2-YL-PROPIONITRILE - Reference Information
| Application | 2-thienyl acetonitrile is an organic intermediate, which can be used as a raw material to prepare thienoxonitrile first, and then with tert-butoxide Sodium reaction prepares 2-thienyl acetonitrile. It has been reported that 2-thienylacetonitrile can be used to prepare L-N-acetylthioproline. |
| prepare | 250 ml of three-neck bottle, install thermometer and stirrer, and add iodine (0.15mol) to the mixture of thiophene formaldehyde (R = H,0.1mol), acetonitrile (100ml) and ammonia water (2.0mol). Stirring at 10 ℃, HPLC tracking control reaction time. Then add Na2S2O3 to remove unreacted iodine, cool to 0 ℃, stir for 1 hour, and produce a large amount of crystals. Filtration and drying to obtain a light yellow solid with a yield of 90%. In a 250 ml three-neck bottle, install a thermometer and a stirrer. Tetrahydrofuran (100ml) was added, cooled to 0°C, and then sodium tert-butoxide (0.5mol) was added. Add acetonitrile (0.3mol) dropwise, keep the internal temperature at 0 ℃, and stir for 10 minutes. At 0 ℃, thienenonitrile (0.1mol,R = H) was added dropwise, and then stirred for 30 minutes (HPLC tracking). Add hydrochloric acid and crushed ice to stop the reaction, slowly raise the temperature to room temperature, and continue stirring for 3 hours. Extraction, drying and concentration using ethyl ethyl B acid to obtain 2-thienylacetonitrile as light yellow solid with 70% yield and 99.2% purity (HPLC). |
Last Update：2024-04-09 20:49:11
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View History
Raw Materials for 3-OXO-3-THIOPHEN-2-YL-PROPIONITRILE
Downstream Products for 3-OXO-3-THIOPHEN-2-YL-PROPIONITRILE