4-Methylphenyl isothiocyanate

The Benzene,1-isothiocyanato-4-methyl-, with the CAS registry number 622-59-3, is also known as 4-Methylphenyl isothiocyanate. Its EINECS number is 210-745-5. This chemical's molecular formula is C₈H₇NS and formula weight is 149.21. What's more, its IUPAC name is 1-isothiocyanato-4-methylbenzene. Its classification code is Drug /Therapeutic Agent.

Physical properties of Benzene,1-isothiocyanato-4-methyl- are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 381.61; (4)ACD/KOC (pH 5.5): 2452.05; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 44.45 Å²; (9)Index of Refraction: 1.561; (10)Molar Refractivity: 47.05 cm³; (11)Molar Volume: 145.1 cm³; (12)Surface Tension: 33.6 dyne/cm; (13)Density: 1.02 g/cm³; (14)Flash Point: 100.5 °C; (15)Enthalpy of Vaporization: 45.46 kJ/mol; (16)Boiling Point: 237 °C at 760 mmHg; (17)Vapour Pressure: 0.0706 mmHg at 25°C.

Preparation: this chemical can be prepared by p-tolyl-dithiocarbamic acid methyl ester by heating. This reaction will need reagent sodium hydroxide and solvent toluene with the reaction time of 1.5 hours. The yield is about 90%.

Uses of Benzene,1-isothiocyanato-4-methyl-: it can be used to produce 1-pyridin-2-yl-3-p-tolyl-thiourea by heating. It will need solvent ethanol with the reaction time of 4 hours. The yield is about 98%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. It may cause sensitisation by inhalation and skin contact. It is toxic by inhalation, in contact with skin and if swallowed. You should not breathe dust. When using it, you must wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, you need rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=C(C=C1)N=C=S
(2)InChI: InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
(3)InChIKey: ABQKHKWXTUVKGF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LDLo	intraperitoneal	150mg/kg (150mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 16, Pg. 870, 1966.