The Benzene,1-(isothiocyanatomethyl)-3-methyl-, with the CAS registry number 3696-66-0, is also known as Isothiocyanic acid 3-methylbenzyl ester. This chemical's molecular formula is C₉H₉NS and molecular weight is 163.24. What's more, its IUPAC name is 1-(isothiocyanatomethyl)-3-methylbenzene.

Physical properties of Benzene,1-(isothiocyanatomethyl)-3-methyl- are: (1)ACD/LogP: 3.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.47; (4)ACD/LogD (pH 7.4): 3.47; (5)ACD/BCF (pH 5.5): 257.54; (6)ACD/BCF (pH 7.4): 257.54; (7)ACD/KOC (pH 5.5): 1850.5; (8)ACD/KOC (pH 7.4): 1850.5; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 51.66 cm³; (15)Molar Volume: 161.3 cm³; (16)Polarizability: 20.48×10^-24cm³; (17)Surface Tension: 33.4 dyne/cm; (18)Density: 1.01 g/cm³; (19)Flash Point: 113.7 °C; (20)Enthalpy of Vaporization: 48.04 kJ/mol; (21)Boiling Point: 262.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0174 mmHg at 25°C.

Uses of Benzene,1-(isothiocyanatomethyl)-3-methyl-: it can be used to produce 5-mercapto-4-p-tolyl-3H-thiazole-2-thione at the ambient temperature of -78°C. It will need reagent potassium t-butoxide and solvent tetrahydrofuran with the reaction time of 16 hours. The yield is about 59%.

When you are using this chemical, please be cautious about it as the following:
This product 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. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C2=C(NC3=CC=CC=C32)C4=CC=CC=C4
(2)InChI: InChI=1S/C20H15N/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)21-20(19)16-11-5-2-6-12-16/h1-14,21H
(3)InChIKey: GYGKJNGSQQORRG-UHFFFAOYSA-N