4-TERT-BUTYLPHENYL ISOTHIOCYANATE

The Benzene,1-(1,1-dimethylethyl)-4-isothiocyanato-, with the CAS registry number 19241-24-8, is also known as 4-t-Butylphenyl isothiocyanate. This chemical's molecular formula is C₁₁H₁₃NS and molecular weight is 191.29262. Its IUPAC name is called 1-tert-butyl-4-isothiocyanatobenzene.

Physical properties of Benzene,1-(1,1-dimethylethyl)-4-isothiocyanato-: (1)ACD/LogP: 4.93; (2)ACD/LogD (pH 5.5): 4.93; (3)ACD/LogD (pH 7.4): 4.93; (4)ACD/BCF (pH 5.5): 3274.09; (5)ACD/BCF (pH 7.4): 3274.09; (6)ACD/KOC (pH 5.5): 11420.78; (7)ACD/KOC (pH 7.4): 11420.78; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.531; (11)Molar Refractivity: 61.04 cm³; (12)Molar Volume: 197.2 cm³; (13)Surface Tension: 30.9 dyne/cm; (14)Density: 0.96 g/cm³; (15)Flash Point: 122.8 °C; (16)Enthalpy of Vaporization: 49.35 kJ/mol; (17)Boiling Point: 275.8 °C at 760 mmHg; (18)Vapour Pressure: 0.0084 mmHg at 25°C.

Uses of Benzene,1-(1,1-dimethylethyl)-4-isothiocyanato-: it can be used to produce 4-(6,7-dimethoxy-quinazolin-4-yl)-piperazine-1-carbothioic acid (4-tert-butyl-phenyl)-amide at temperature of 20 °C. This reaction will need solvent dimethylformamide. The yield is about 61%.

When you are using this chemical, please be cautious about it as the following:
This chemical that at low levels can cause damage to health. 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: CC(C)(C)C1=CC=C(C=C1)N=C=S
(2)InChI: InChI=1S/C11H13NS/c1-11(2,3)9-4-6-10(7-5-9)12-8-13/h4-7H,1-3H3
(3)InChIKey: OCGNNCBNRBTUCG-UHFFFAOYSA-N