AURORA KA-4834
2,4,6-Trichloropyrimidine
CAS: 3764-01-0
Molecular Formula: C4HCl3N2
AURORA KA-4834 - Names and Identifiers
| Name | 2,4,6-Trichloropyrimidine |
| Synonyms | TPI TCPY AURORA KA-4834 2,4,6-Trichlopyrimidine 2,4,6-TRICHLOROPYRIDINE 2,4,6-trichloro-pyrimidin 2,4,6-Trichloropyrimidine 2,4,6-TRICHLOROPYRIMIDINE Pyrimidine, 2,4,6-trichloro- 2,3-DIHYDROIMIDAZO 2,1-BBENZO |
| CAS | 3764-01-0 |
| EINECS | 223-183-0 |
| InChI | InChI=1/C4HCl3N2/c5-2-1-3(6)9-4(7)8-2/h1H |
| InChIKey | DPVIABCMTHHTGB-UHFFFAOYSA-N |
AURORA KA-4834 - Physico-chemical Properties
| Molecular Formula | C4HCl3N2 |
| Molar Mass | 183.42 |
| Density | 1.595 g/mL at 20 °C (lit.) |
| Melting Point | 23-25 °C (lit.) |
| Boling Point | 210-215 °C (lit.) |
| Flash Point | >230°F |
| Water Solubility | Insoluble in water. |
| Solubility | Chloroform, Ethyl Acetate |
| Vapor Presure | 0.248mmHg at 25°C |
| Appearance | Liquid After Melting |
| Color | Clear colorless to yellow |
| BRN | 118284 |
| pKa | -7.14±0.30(Predicted) |
| Storage Condition | Keep in dark place,Sealed in dry,Room Temperature |
| Refractive Index | n20/D 1.57(lit.) |
| Physical and Chemical Properties | Appearance: transparent liquid above 25 ℃ |
| Use | Used as a dye intermediate |
AURORA KA-4834 - Risk and Safety
| Risk Codes | R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. R36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. S24/25 - Avoid contact with skin and eyes. S23 - Do not breathe vapour. |
| UN IDs | UN1759 |
| WGK Germany | 3 |
| TSCA | T |
| HS Code | 29335990 |
| Hazard Class | 8 |
| Packing Group | III |
AURORA KA-4834 - Reference Information
| freezing point | 21.0 to 23.0 ℃ |
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| application | 2,4, 6-trichloropyrimidine is an important organic synthesis intermediate, especially as a compound with pyrimidine ring, used in medicine, pesticides and other physiologically active substances. Pyrimidine and its derivatives are a class of important pharmaceutical and active fuel intermediates, which are mainly used in the synthesis of antimicrobial drugs, hypnotic and sedative drugs and the synthesis of active fuels. |
| preparation | method 1. 153.6g(1.2mol) of barbituric acid, 782.0g(5.1mol) of phosphorus oxychloride and 73.0g(1.0mol) of N,N-dimethylformamide were dripped into the reactor with heating, stirring, thermometer and reflux condenser tube respectively under stirring at 20-30 ℃ and gradually heated, when the temperature is raised to 110 ℃, reflux is started, accompanied by the release of hydrogen chloride gas, reflux is maintained, and the reaction is 2.5 hours. After the reaction liquid is evaporated with a rotary evaporator to remove phosphorus oxychloride (the recovered phosphorus oxychloride is reused), the reaction liquid is poured into 500ml-2~5 ℃ ice water, stirred for 1.5 hours, and left to stand After separating the organic layer (crude product), the water layer is extracted twice with 250ml of diethyl ether, and merged into the organic layer, dried with anhydrous magnesium sulfate, filtered, the filtrate is evaporated to remove diethyl ether, and distilled under reduced pressure, the fraction of 88-90 ℃/150Pa was collected to obtain the target product 2,4, 6-trichloropyrimidine 176g with 80% yield, purity: 99.2%(GC) and refractive index of 1.5678 (literature value 1.5700). method 2. weigh 1.28g of barbituric acid and put it into a 50mL dry round-bottom flask with grinding mouth, remove 1.7mL of compound catalyst (including N,N-diethylaniline 1.4mL,N,N-dimethylaniline 0.1mL, quinoline 0.2mL), add it into a round-bottom flask, remove 2.8mL of phosphorus oxychloride with a pipette, add it into the round-bottom flask, and put into a stirrer; Install serpentine condenser and drying pipe, cooling water is introduced, stirred with a DF-101B constant temperature magnetic stirrer and heated to 138 ℃. After 4 hours of reaction, the reaction liquid is distilled under steam under reduced pressure, the distillate is cooled to precipitate solids, filtered, rinsed with water, and dried to obtain white block The solid is the target compound 2,4, 6-trichloropyrimidine. The yield was 91.2%. |
| Use | Used as dye intermediate |
Last Update：2024-04-10 22:29:15
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