Octadecyl isothiocyanate
octadecyl isothiocyanate
CAS: 2877-26-1
Molecular Formula: C19H37NS
Octadecyl isothiocyanate - Names and Identifiers
| Name | octadecyl isothiocyanate |
| Synonyms | Octadecyl isothiocyate OCTADECYL ISOTHIOCYANATE octadecyl isothiocyanate Octadecyl isothiocyanate N-OCTADECYL ISOTHIOCYANATE 1-isothiocyanatooctadecane 1-isothiocyanato-octadecan Octadecane, 1-isothiocyanato- |
| CAS | 2877-26-1 |
| EINECS | 220-722-1 |
| InChI | InChI=1/C19H37NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3 |
Octadecyl isothiocyanate - Physico-chemical Properties
| Molecular Formula | C19H37NS |
| Molar Mass | 311.57 |
| Density | 0.9772 (rough estimate) |
| Melting Point | 29-33 °C |
| Boling Point | 140-142 °C(Press: 0.003 Torr) |
| Flash Point | 188.8°C |
| Vapor Presure | 2.38E-05mmHg at 25°C |
| Refractive Index | 1.5300 (estimate) |
| Physical and Chemical Properties |
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| Use | It is mainly used as a raw material for the synthesis of printing and dyeing auxiliaries and wool textile softener. It can also be used for the surface treatment of waterproof fabrics. |
Octadecyl isothiocyanate - Risk and Safety
| Hazard Symbols | Xn - Harmful |
| Risk Codes | R36/37/38 - Irritating to eyes, respiratory system and skin. R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. |
| Safety Description | S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. |
| Hazard Class | IRRITANT |
Octadecyl isothiocyanate - Reference Information
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| Overview | The chemical synthesis method of decylisocyanate of the prior art is obtained by synthesizing decylamine and phosgene (COCl2) as raw materials. For example, the reaction of 26.9g of octaamine and 12g of phosgene is used to prepare octaalkyl isocyanate. The disadvantage of this process is that it uses highly toxic gases that are strictly controlled and restricted in the world. Whether it is laboratory work or industrial production, the airtightness of reaction equipment is very high, and the investment is also large. From the perspective of environmental protection, it will bring a lot of trouble. There must be an extra set of equipment for producing and storing phosgene in production, and there are great safety hazards in the process. At the same time, phosgene as a gas is not convenient for accurate measurement, especially when the laboratory needs a small amount of accurate quantitative phosgene, excessive use is easy to cause side reactions. |
| Preparation method | A chemical synthesis method of decadecyl isocyanate, using decaamine and bis (trichloromethyl) carbonate as raw materials, The solution of decaamine dissolved in organic solvent is slowly dropped into the solution of bis (trichloromethyl) carbonate dissolved in the same organic solvent, and the temperature of the reaction system is maintained at 0~5 ℃, after dropping, stirring at room temperature for 0.5 to 5h, then raising the temperature to 35 to 150°C, and reacting at this temperature for 0.5 to 10h. After the reaction is complete, the reaction solution is post-processed to obtain the decadecyl isocyanate. The reaction equation is: the molar ratio of decaamine: bis (trichloromethyl) carbonate is 1: 1/3, the solvent is n-hexane, and its dosage is 2mL/g based on the mass of decaamine. The specific steps are as follows: 29.7g(0.1mol) of bis (trichloromethyl) carbonate and n-hexane (70mL) are added to a four-mouth flask equipped with a mechanical stirrer, a thermometer, a constant pressure drop funnel and a reflux condenser tube, stirring is started, and cooled to 0~5 ℃. The n-hexane (90mL) solution of 80.7g(0.3mol) of octaamine was dropped into the reaction system at a speed of about 1.5 ml/min through a constant pressure dropping funnel. After dropping, it was stirred at room temperature for 0.5h, then heated to 70 ℃, and reacted at 70-80 ℃ for about 2.5h. At the end of the reaction, hydrogen chloride gas is driven by nitrogen, and 69.4g of octaalkyl isocyanate is evaporated after n-hexane is recovered by vacuum distillation, with a 78.2% yield. The purity of the product was 98.0% as determined by gas chromatography. Nuclear magnetic resonance spectrum (Bruke):1HNMR(300MHz,CDCl3):δ(ppm)3.28(t,J = 6.68Hz,2H),1.58-1.63(m,2H),1.26-1.39(m,30H),0.89(t,J = 6.32 Hz3H); Infrared (AVATAR-370):IRvmax(KBr):2925,2854,2270,1462,1356,721cm-1. |
Last Update：2024-04-10 22:29:15
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