3-CHLORO-4-METHYLPHENYL ISOTHIOCYANATE

The 2-Chloro-4-isothiocyanato-1-methyl-benzene, with the CAS registry number 19241-37-3, is also known as NSC 135813. This chemical's molecular formula is C₈H₆ClNS and molecular weight is 183.65794. Its IUPAC name is called 2-chloro-4-isothiocyanato-1-methylbenzene.

Physical properties of 2-Chloro-4-isothiocyanato-1-methyl-benzene: (1)ACD/LogP: 4.42; (2)ACD/LogD (pH 5.5): 4.41; (3)ACD/LogD (pH 7.4): 4.41; (4)ACD/BCF (pH 5.5): 1333.75; (5)ACD/BCF (pH 7.4): 1333.75; (6)ACD/KOC (pH 5.5): 6005.18; (7)ACD/KOC (pH 7.4): 6005.18; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.583; (11)Molar Refractivity: 51.65 cm³; (12)Molar Volume: 154.5 cm³; (13)Surface Tension: 35.9 dyne/cm; (14)Density: 1.18 g/cm³; (15)Flash Point: 128.8 °C; (16)Enthalpy of Vaporization: 50.74 kJ/mol; (17)Boiling Point: 289.3 °C at 760 mmHg; (18)Vapour Pressure: 0.00385 mmHg at 25°C.

Preparation: this chemical can be prepared by (3-chloro-4-methyl-phenyl)-thiocarbamic acid O-phenyl ester. This reaction is a kind of Elimination. It will need reagent Et₃N, HSiCl₃ and solvent benzene. The reaction time is 1 hour with reaction temperature of 20 °C. The yield is about 51%.

Uses of 2-Chloro-4-isothiocyanato-1-methyl-benzene: it can be used to produce 4-(3-chloro-4-methylphenyl)thiosemicarbazide. This reaction will need reagent N₂H₄•H₂O and solvent ethanol. The yield is about 90%.

When you are using this chemical, please be cautious about it as the following:
This chemical is toxic by inhalation, in contact with skin and if swallowed. 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=C(C=C(C=C1)N=C=S)Cl
(2)InChI: InChI=1S/C8H6ClNS/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3
(3)InChIKey: PQLHTYDGCDDPNU-UHFFFAOYSA-N