870-46-2
tert-Butyl carbazate
CAS: 870-46-2
Molecular Formula: C5H12N2O2
870-46-2 - Names and Identifiers
870-46-2 - Physico-chemical Properties
| Molecular Formula | C5H12N2O2 |
| Molar Mass | 132.16 |
| Density | 1.02 |
| Melting Point | 39-42 °C (lit.) |
| Boling Point | 63-65 °C/0.1 mmHg (lit.) |
| Flash Point | 197°F |
| Solubility | Soluble in ethanol and methanol. |
| Vapor Presure | 0.024mmHg at 25°C |
| Appearance | Crystalline Lumps |
| Color | White to slightly yellow |
| BRN | 1756967 |
| pKa | 10.74±0.20(Predicted) |
| Storage Condition | Keep in dark place,Inert atmosphere,Store in freezer, under -20°C |
| Sensitive | Moisture Sensitive |
| Refractive Index | 1.4496 (estimate) |
870-46-2 - Risk and Safety
| Hazard Symbols | T - Toxic F,T,F - |
| Risk Codes | R48 - Danger of serious damage to health by prolonged exposure R36/37/38 - Irritating to eyes, respiratory system and skin. R24/25 - R11 - Highly Flammable |
| Safety Description | S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S16 - Keep away from sources of ignition. S24/25 - Avoid contact with skin and eyes. |
| UN IDs | 1325 |
| WGK Germany | 3 |
| FLUKA BRAND F CODES | 21 |
| TSCA | Yes |
| HS Code | 29280090 |
| Hazard Class | 4.1 |
| Packing Group | III |
870-46-2 - Reference Information
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Introduction | tert-butyl carboxylate is a very important intermediate for the synthesis of many tricyclic and Tricyclic compounds, and widely used in medicine, polymer compounds, dye industry. In addition, tert-butyl carboxylate is an important raw material for the synthesis of hydrazide derivatives. |
| trait | caking from white to light yellow. |
| Application | tert-butyl carboxylate is an important raw material for the synthesis of hydrazide derivatives, some of which have high activity, it has a good therapeutic effect on tuberculosis, Parkinson's disease and hypertension. There are also some hydrazide derivatives that have protective effects on the nervous system and are applied to anti-depression drugs. |
| preparation method | 1) synthesis of tert-Butyl Phenyl carbonate, 87g of pyridine and 200g of chloroform are added into the reaction kettle. After stirring evenly, 158.7g of phenyl chloroformate is added dropwise, after stirring for 3H, 70ml of water was added dropwise to dissolve pyridine hydrochloride. After all the solids were dissolved, the kettle solution was transferred to a 1000ml funnel, the upper layer of water was separated, and the organic layer was washed with 5% hydrochloric acid, the organic layer was distilled under reduced pressure to recover chloroform to obtain 149.6g of tert-butylphenyl carbonate with a purity of 95.3% and a yield of 77%. 2) synthesis of tert-butyl carbazate to the reaction kettle was added 80% G of aqueous solution of hydrazine hydrate, and the temperature of the kettle was controlled at 80 ° C. All the tert-butyl ester phenyl carbonate obtained in the previous step was dropped into the reaction kettle, after the dropwise addition is completed, the temperature of the kettle is raised to 100 ℃, kept warm and stirred for 1H; Then, 352g of chloroform is added into the kettle, stirred for 3H; The temperature of the kettle is adjusted to 25~30 ℃, 10% g of sodium hydroxide solution is added dropwise to neutralize phenol to form sodium phenolate; The liquid was transferred to the separating funnel to separate the upper water, the water layer was extracted with chloroform, the organic layer was washed with water, and finally the organic layer was distilled to recover chloroform, recrystallized with petroleum ether, and discharged with heat preservation, after air-drying at room temperature for 5H, 96.4g of white crystals were obtained with a purity of 98.8%, a yield of 93%, and a total yield of 71.7% in two steps. |
| Use | synthesis of amino acid protectant raw materials for preparation of BOC-azide, BOC-azide is a reagent that introduces BOC amino protection; Can also be used as a reagent for the synthesis of sulfonylhydrazide and carboxyhydrazine; Is used for palladium-catalyzed cross-coupling reactions with vinyl halides, N-tert-butoxycarbonyl-N-alkenylhydrazine; Reagent for solid-phase polypeptide synthesis and optical purity determination of α-amino aldehyde; Hydrazone can be formed by condensation reaction with aldehyde, hydrazone can be used as an intermediate in the synthesis of HIV-1 protease inhibitor |
Last Update：2024-04-09 02:00:12
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