4-(METHYLTHIO)PHENYL ISOTHIOCYANATE

The Benzene, 1-isothiocyanato-4-(methylthio)-, with the CAS registry number 15863-41-9, is also known as 4-(Methylthio)phenyl isothiocyanate. It belongs to the product categories of Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. This chemical's molecular formula is C₈H₇NS₂ and molecular weight is 181.28. What's more, its IUPAC name is 1-Isothiocyanato-4-methylsulfanylbenzene. In addition, it must be stored in airtight containers filled with inert gases and placed in a dry, ventilated place at room temperature. Meanwhile, it should be kept away from light, alcohol, amine, oxidant, moisture.

Physical properties about Benzene, 1-isothiocyanato-4-(methylthio)- are: (1)ACD/LogP: 3.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.63; (4)ACD/LogD (pH 7.4): 3.63; (5)ACD/BCF (pH 5.5): 335.24; (6)ACD/BCF (pH 7.4): 335.24; (7)ACD/KOC (pH 5.5): 2234.88; (8)ACD/KOC (pH 7.4): 2234.88; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 69.75 Å²; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 54.86 cm³; (15)Molar Volume: 159.7 cm³; (16)Polarizability: 21.75×10^-24 cm³; (17)Surface Tension: 38.9 dyne/cm; (18)Density: 1.13 g/cm³; (19)Flash Point: 136.2 °C; (20)Enthalpy of Vaporization: 52 kJ/mol; (21)Boiling Point: 301.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00187 mmHg at 25 °C.

Uses of Benzene, 1-isothiocyanato-4-(methylthio)-: it is used to produce other chemicals. For example, it is used to produce (4-Methylsulfanyl-phenyl)-thiazolidin-2-ylidene-amine by heating. The reaction needs reagent NaOH and solvent Ethanol. The reaction time is 3 hours. The yield is about 43 %.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause burns. You shold take off all contaminated clothing immediately. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N/c1ccc(SC)cc1
(2) InChI: InChI=1/C8H7NS2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3
(3) InChIKey: CEBAJHCAFXYWNT-UHFFFAOYAW