TRICHLOROACETYL ISOCYANATE
Trichloroacetyl isocyanate
CAS: 3019-71-4
Molecular Formula: C3Cl3NO2
TRICHLOROACETYL ISOCYANATE - Names and Identifiers
| Name | Trichloroacetyl isocyanate |
| Synonyms | Trichloroacetyl isocyate trichloro-acetylisocyanat TRICHLOROACETYL ISOCYANATE Trichloroacetyl isocyanate Acetyl isocyanate, trichloro- 2,2,2-TRICHLOROACETYL ISOCYANATE Acetyl isocyanate, 2,2,2-trichloro- Isocyanic Acid Trichloroacetyl Ester Trichloroacetyl isocyanate, NMR grade |
| CAS | 3019-71-4 |
| EINECS | 221-165-7 |
| InChI | InChI=1/C3Cl3NO2/c4-3(5,6)2(9)7-1-8 |
| InChIKey | GRNOZCCBOFGDCL-UHFFFAOYSA-N |
TRICHLOROACETYL ISOCYANATE - Physico-chemical Properties
| Molecular Formula | C3Cl3NO2 |
| Molar Mass | 188.4 |
| Density | 1.581 g/mL at 25 °C (lit.) |
| Melting Point | 135-140 °C |
| Boling Point | 80-85 °C/20 mmHg (lit.) |
| Flash Point | 150°F |
| Water Solubility | Decomposition |
| Solubility | Miscible with dichloromethane, ether, terahydrofuran and protic solvents. |
| Vapor Presure | 0.677mmHg at 25°C |
| Appearance | Liquid |
| Color | Clear colorless to slightly yellow |
| BRN | 971201 |
| Storage Condition | 2-8°C |
| Sensitive | Moisture Sensitive |
| Refractive Index | n20/D 1.480(lit.) |
| MDL | MFCD00002033 |
TRICHLOROACETYL ISOCYANATE - Risk and Safety
| Hazard Symbols | T - Toxic |
| Risk Codes | R14 - Reacts violently with water R23/24 - R34 - Causes burns R42 - May cause sensitization by inhalation R23/24/25 - Toxic by inhalation, in contact with skin and if swallowed. R36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S23 - Do not breathe vapour. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S8 - Keep container dry. S7/9 - |
| UN IDs | UN 2206 6.1/PG 3 |
| WGK Germany | 3 |
| FLUKA BRAND F CODES | 10-19 |
| TSCA | Yes |
| HS Code | 29291090 |
| Hazard Class | 6.1 |
| Packing Group | II |
TRICHLOROACETYL ISOCYANATE - Reference Information
| NIST chemical information | Information provided by: webbook.nist.gov (external link) |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| Uses | Trichloroacetyl isocyanate is an organic intermediate that can be obtained by reacting 2,2, 2-trichloroacetamide with oxalyl chloride as raw material. There are reports that it can be used to prepare cefuroxime axetil. |
| Preparation | The reaction mixture of 2,2, 2-trichloroacetamide (100g, 616 mmol, 1.0 eq) in (COCl)2(725g, 5.71 mol, 500 mL, 9.28 eq) was heated to 70°C for 24 hours. The reaction mixture was concentrated under vacuum. 1,2, 4-trichlorobenzene (500 mL) and (COCl)2 (116g, 914 mmol, 80 mL, 1.48 eq) were added to the mixture. Stir the reaction mixture at 100°C for 5 hours. Heat to 125°C for 15 hours. Then heat the mixture to 140°C 5 hours. The reaction mixture was distilled under a water pump (72 ° C- 76 ° C fraction) to obtain trichloroacetyl isocyanate (60g,319mmol,52% yield), which is a colorless oil for the next step without further purification. |
Last Update：2024-04-10 22:29:15
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