590-42-1
tert-butyl isothiocyanate
CAS: 590-42-1
Molecular Formula: C5H9NS
590-42-1 - Names and Identifiers
590-42-1 - Physico-chemical Properties
| Molecular Formula | C5H9NS |
| Molar Mass | 115.2 |
| Density | 0.908 |
| Melting Point | 8-11 °C |
| Boling Point | 141-145 °C |
| Flash Point | 38 °C |
| Water Solubility | Reacts with water. |
| Vapor Presure | 7.26mmHg at 25°C |
| Appearance | liquid |
| Specific Gravity | 0.915 (20/4℃) |
| BRN | 1361854 |
| Storage Condition | Flammables area |
| Sensitive | Moisture Sensitive |
| Refractive Index | 1.4795-1.4815 |
| MDL | MFCD00004816 |
| Physical and Chemical Properties | Pure colorless transparent liquid, m.p.10.5 -11.5 °c, B. p.30 ~ 32 ℃/1.333kpa, the relative density of 0.9187, industrial products for light yellow to light red transparent liquid, irritating odor, soluble in organic solvents. |
590-42-1 - Risk and Safety
| Hazard Symbols | T - Toxic |
| Risk Codes | R34 - Causes burns R23/24/25 - Toxic by inhalation, in contact with skin and if swallowed. R10 - Flammable R36/37 - Irritating to eyes and respiratory system. |
| Safety Description | S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S38 - In case of insufficient ventilation, wear suitable respiratory equipment. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S28A - S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S16 - Keep away from sources of ignition. S27 - Take off immediately all contaminated clothing. |
| UN IDs | 2929 |
| WGK Germany | 3 |
| TSCA | Yes |
| Hazard Class | 6.1 |
| Packing Group | II |
590-42-1 - Introduction
n20/D 1.480 bp 141-145° mp 10.5-11.5°C density 0.908
Last Update：2022-10-16 17:26:44
590-42-1 - Reference Information
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Use | tert-butyl isothiocyanate (iso-ester), an intermediate of the insecticide Buprofezin, for the synthesis of Buprofezin intermediate 1-isopropyl-3-tert-butylthiourea. |
| production method | the preparation method is the reaction of tert-butyl alcohol and ammonium thiocyanate to produce tert-butyl thiocyanate, then in the presence of the catalyst, the conversion of tert-butyl isothiocyanate. Reaction equation:(CH3)3COH NH4SCN HCl → [Δ](CH3)3CSCN NH4Cl H2O(CH3)3CSCN [catalyst] → [isomerization](CH3)3CNCS solid ammonium thiocyanate was added to the reactor, tert-butyl alcohol and water were then evacuated. Hydrochloric acid was pumped into the hydrochloric acid metering and dropping tank, stirred and heated, hydrochloric acid was added dropwise at 75 ° C. For 2-3H, and then the reaction was maintained for 4-5H after dropping. It was then cooled to room temperature and allowed to stand for stratification. After the oil layer is washed twice, it is pumped into the intermediate storage tank, separated and purified water, then pumped into the indexing reaction vessel, added with Catalyst, stirred, reacted at 40-50 ℃ for 4H, and the resultant material is subjected to vacuum distillation, tert-butyl isothiocyanate was obtained. |
Last Update：2024-04-09 19:05:13
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