3,4-DIMETHYLPHENYL ISOTHIOCYANATE

The Benzene,4-isothiocyanato-1,2-dimethyl-, with the CAS registry number 19241-17-9, is also known as 3,4-Dimethylphenyl isothiocyanate. This chemical's molecular formula is C₉H₉NS and molecular weight is 163.24. Its IUPAC name is called 4-isothiocyanato-1,2-dimethylbenzene.

Physical properties of Benzene,4-isothiocyanato-1,2-dimethyl-: (1)ACD/LogP: 4.16; (2)ACD/LogD (pH 5.5): 4.16; (3)ACD/LogD (pH 7.4): 4.16; (4)ACD/BCF (pH 5.5): 853.65; (5)ACD/BCF (pH 7.4): 853.65; (6)ACD/KOC (pH 5.5): 4363.26; (7)ACD/KOC (pH 7.4): 4363.26; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.554; (11)Molar Refractivity: 51.48 cm³; (12)Molar Volume: 160.4 cm³; (13)Surface Tension: 31.6 dyne/cm; (14)Density: 1.01 g/cm³; (15)Flash Point: 124.9 °C; (16)Enthalpy of Vaporization: 49.67 kJ/mol; (17)Boiling Point: 278.9 °C at 760 mmHg; (18)Vapour Pressure: 0.00704 mmHg at 25°C.

Uses of Benzene,4-isothiocyanato-1,2-dimethyl-: it can be used to produce 5-(2,6-dimethyl-phenoxymethyl)-4-(3,4-dimethyl-phenyl)-4H-[1,2,4]triazole-3-thiol by heating. This reaction will need reagent 8 percent sodium hydroxide with reaction time of 5 hours. The yield is about 90%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes and may destroy living tissue on contact. It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C=C(C=C1)N=C=S)C
(2)InChI: InChI=1S/C9H9NS/c1-7-3-4-9(10-6-11)5-8(7)2/h3-5H,1-2H3
(3)InChIKey: JFSHJWKBNJMGOK-UHFFFAOYSA-N