Benzene,1-isothiocyanato-2-methyl- (614-69-7)

The 2-Methylphenyl isothiocyanate, with the CAS registry number 614-69-7, is also known as Benzene, 1-isothiocyanato-2-methyl- and o-Tolyl isothiocyanate. It belongs to the product categories of Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. Its EINECS number is 210-390-6. What's more, its IUPAC name is called 1-isothiocyanato-2-methylbenzene. This chemical is clear yellow liquid.

Physical properties about 2-Methylphenyl isothiocyanate are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.7; (4)ACD/LogD (pH 7.4): 3.7; (5)ACD/BCF (pH 5.5): 381.61; (6)ACD/BCF (pH 7.4): 381.61; (7)ACD/KOC (pH 5.5): 2452.05; (8)ACD/KOC (pH 7.4): 2452.05; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.561; (13)Molar Refractivity: 47.05 cm³; (14)Molar Volume: 145.1 cm³; (15)Surface Tension: 33.6 dyne/cm; (16)Density: 1.02 g/cm³; (17)Flash Point: 101.4 °C; (18)Enthalpy of Vaporization: 45.66 kJ/mol; (19)Boiling Point: 239 °C at 760 mmHg; (20)Vapour Pressure: 0.0634 mmHg at 25°C.

Preparation of 2-Methylphenyl isothiocyanate: this chemical can be prepared by o-tolyl-dithiocarbamic acid methyl ester. This reaction will need reagent sodium hydroxide and solvent toluene. The reaction time is 2 hours. The yield is about 94%.

Uses of 2-Methylphenyl isothiocyanate: it can be heated to produce 2-thioxo-3-o-tolyl-imidazolidin-4-one. This reaction will need reagent aq. NaOH and solvent ethanol with reaction time of 2 hours. The yield is about 30%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. Secondly, it may cause damage to health at low levels. Thirdly, it is harmful by inhalation, in contact with skin and if swallowed. This chemical 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: CC1=CC=CC=C1N=C=S
(2)InChI: InChI=1S/C8H7NS/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3
(3)InChIKey: JYKYYPPZLPVIBY-UHFFFAOYSA-N