3-Methylphenyl isothiocyanate

The cas register number of 3-Methylphenyl isothiocyanate is 621-30-7. It also can be called as Benzene, 1-isothiocyanato-3-methyl-r and the Systematic name about this chemical is 1-isothiocyanato-3-methylbenzene.

Physical properties about 3-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)Polar Surface Area: 44.45Ų; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 47.05 cm³; (15)Molar Volume: 145.1 cm³; (16)Surface Tension: 33.6 dyne/cm; (17)Density: 1.02 g/cm³; (18)Flash Point: 105.6 °C; (19)Enthalpy of Vaporization: 46.06 kJ/mol; (20)Boiling Point: 243 °C at 760 mmHg; (21)Vapour Pressure: 0.0513 mmHg at 25°C.

Uses of 3-Methylphenyl isothiocyanate: It reacts with pyridin-2-ylamine to get 1-pyridin-2-yl-3-m-tolyl-thiourea. This reaction needs solvent ethanol. The reaction time is 1 hour. The yield is 65 %.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. It aay cause sensitization by inhalation and skin contact and toxic by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) People must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1.SMILES: S=C=N\c1cccc(c1)C
2.InChI: InChI=1/C8H7NS/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3 
3.InChIKey: BDPQUWSFKCFOST-UHFFFAOYAT
4.Std. InChI: InChI=1S/C8H7NS/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3