2,4,6-TRIMETHYLPHENYL ISOTHIOCYANATE

The Benzene,2-isothiocyanato-1,3,5-trimethyl-, with CAS registry number 6095-82-5, has the systematic name of 2-isothiocyanato-1,3,5-trimethylbenzene. And its IUPAC name is the same one. Besides this, it is also called 2,4,6-Trimethylphenyl isothiocyanate. And the chemical formula of this chemical is C₁₀H₁₁NS.

Physical properties of Benzene,2-isothiocyanato-1,3,5-trimethyl-: (1)ACD/LogP: 4.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.62; (4)ACD/LogD (pH 7.4): 4.62; (5)ACD/BCF (pH 5.5): 1909.58; (6)ACD/BCF (pH 7.4): 1909.58; (7)ACD/KOC (pH 5.5): 7764.13; (8)ACD/KOC (pH 7.4): 7764.13; (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: 1.549; (14)Molar Refractivity: 55.9 cm³; (15)Molar Volume: 175.7 cm³; (16)Polarizability: 22.16×10^-24cm³; (17)Surface Tension: 30.1 dyne/cm; (18)Density: 1 g/cm³; (19)Flash Point: 130.1 °C; (20)Enthalpy of Vaporization: 50.43 kJ/mol; (21)Boiling Point: 286.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00459 mmHg at 25°C.

Preparation: this chemical can be prepared by N-mesityl-N'-phenyl-thiourea. This reaction will need reagent phenyl isothiocyanate. The reaction time is 2 hour(s). The yield is about 90%.

When you are using this chemical, please be cautious about it as the following:
The Benzene,2-isothiocyanato-1,3,5-trimethyl- irritates to eyes, respiratory system and skin. And this chemical is toxic by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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\c1c(cc(cc1C)C)C
(2)InChI: InChI=1/C10H11NS/c1-7-4-8(2)10(11-6-12)9(3)5-7/h4-5H,1-3H3
(3)InChIKey: KKYMYPLVBCVDPL-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C10H11NS/c1-7-4-8(2)10(11-6-12)9(3)5-7/h4-5H,1-3H3
(5)Std. InChIKey: KKYMYPLVBCVDPL-UHFFFAOYSA-N