TRIMETHYLSILYL ISOTHIOCYANATE

The Silane,isothiocyanatotrimethyl-, with the CAS registry number of 2290-65-5, is also known as Trimethylsilylisothiocyanate,94%. Its EINECS registry number is 218-929-7. This chemical's molecular formula is C₄H₉NSSi and molecular weight is 131.27. What's more, its IUPAC name is Isothiocyanato(trimethyl)silane. In addition, it must be stored in airtight containers and placed in a dry, cool place.

Physical properties about the Silane,isothiocyanatotrimethyl- are: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 74.6; (6)ACD/BCF (pH 7.4): 74.6; (7)ACD/KOC (pH 5.5): 762.3; (8)ACD/KOC (pH 7.4): 762.3; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.457; (14)Molar Refractivity: 39.94 cm³; (15)Molar Volume: 146.4 cm³; (16)Surface Tension: 19.7 dyne/cm; (17)Density: 0.89 g/cm³; (18)Flash Point: 17 °C; (19)Enthalpy of Vaporization: 36.44 kJ/mol; (20)Boiling Point: 143 °C at 760 mmHg; (21)Vapour Pressure: 6.83 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of Hexamethyl-disilathiane with Diisothiocyanato-dimethyl-silane. The reaction time is 15 h. The yield is about 88 %.



Uses: it is used to produce other chemicals. For example, it is used to produce Phosphor(isothiocyanatidic) acid diethyl ester. This reaction needs reagent N-Methylmorpholine. Meanwhile, it needs solvent Acetonitrile. The reaction time is 3 h with reaction temperature of 20 °C. The yield is about 85 %.



When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. It is toxic by inhalation, in contact with skin and if swallowed. Besides, during using it, wear suitable protective clothing, gloves. In addition, in case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N/[Si](C)(C)C
(2) InChI: InChI=1/C4H9NSSi/c1-7(2,3)5-4-6/h1-3H3
(3) InChIKey: XLTUPERVRFLGLJ-UHFFFAOYAQ