4-METHYLBENZYL ISOTHIOCYANATE

The Benzene, 1-(isothiocyanatomethyl)-4-methyl-, with the CAS registry number 3694-46-0, is also known as 4-Methylbenzylisothiocyanate. This chemical's molecular formula is C₉H₉NS and molecular weight is 163.24. What's more, its systematic name is 1-(isothiocyanatomethyl)-4-methylbenzene. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from light.

Physical properties of Benzene, 1-(isothiocyanatomethyl)-4-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: 114.2 °C ; (20)Enthalpy of Vaporization: 48.11 kJ/mol; (21)Boiling Point: 263.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0168 mmHg at 25°C.

Uses of Benzene, 1-(isothiocyanatomethyl)-4-methyl-: it can be used to produce 5-mercapto-4-m-tolyl-3H-thiazole-2-thione at the room temperature. It will need reagent potassium t-butoxide and solvent tetrahydrofuran with the reaction time of 16 hours. The yield is about 62%.

When you are using this chemical, please be cautious about it as the following:
This chemical 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: CC1=CC=C(C=C1)CN=C=S
(2)InChI: InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
(3)InChIKey: OAXIUBJXQISJEV-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	100mg/kg (100mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02695.