The Methane,isothiocyanatomethoxy-, with the CAS registry number of 19900-84-6, is also known as Isothiocyanatomethyl methyl ether. Its molecular formula is C3H5NOS and molecular weight is 103.14. What's more, its IUPAC name is Isothiocyanato(methoxy)methane.
Physical properties about the Methane,isothiocyanatomethoxy- are: (1)ACD/LogP: 0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.78; (4)ACD/LogD (pH 7.4): 0.78; (5)ACD/BCF (pH 5.5): 2.31; (6)ACD/BCF (pH 7.4): 2.31; (7)ACD/KOC (pH 5.5): 63.32; (8)ACD/KOC (pH 7.4): 63.32; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 53.68 Å2; (13)Index of Refraction: 1.475; (14)Molar Refractivity: 27.95 cm3; (15)Molar Volume: 99.2 cm3; (16)Surface Tension: 29 dyne/cm; (17)Density: 1.03 g/cm3; (18)Flash Point: 38.1 °C; (19)Enthalpy of Vaporization: 36.11 kJ/mol; (20)Boiling Point: 139.4 °C at 760 mmHg; (21)Vapour Pressure: 8.02 mmHg at 25 °C.
Preparation: this chemical can be obtained by Thiocyanic acid; potassium salt and Chloro-methoxy-methane. The reaction needs reagent Benzene. The reaction temperature is 110 °C.
Uses: it is used to produce other chemicals. For example, it is used to produce 4-Methoxymethyl-1-(1-methyl-2-phenyl-2-phenylhydrazonoethyl)-1-phenylthiosemicarbazide. This reaction needs solvent Diethyl ether. The reaction time is 10 h. The yield is about 40 %.
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. In addition, during using it, wear suitable protective clothing, gloves and eye/face protection. Besides, it is harmful by inhalation, in contact with skin and if swallowed.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N/COC
(2) InChI: InChI=1/C3H5NOS/c1-5-2-4-3-6/h2H2,1H3
(3) InChIKey: SWHVODLGSMJMND-UHFFFAOYAK
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