3-Chloro-2-methylbenzonitrile

The 3-Chloro-2-methylbenzonitrile, with the CAS registry number 54454-12-5, is also known as 3-Chloro-2-methylbenzonitrile; 98%. It belongs to the product category of Aromatic Nitriles. This chemical's molecular formula is C₈H₆ClN and molecular weight is 151.59. Its systematic name is called 3-chloro-2-methylbenzonitrile.

Physical properties of 3-Chloro-2-methylbenzonitrile: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.81; (4)ACD/LogD (pH 7.4): 2.81; (5)ACD/BCF (pH 5.5): 80.48; (6)ACD/BCF (pH 7.4): 80.48; (7)ACD/KOC (pH 5.5): 804.82; (8)ACD/KOC (pH 7.4): 804.82; (9)#H bond acceptors: 1; (10)Index of Refraction: 1.553; (11)Molar Refractivity: 40.77 cm³; (12)Molar Volume: 127.3 cm³; (13)Surface Tension: 44.2 dyne/cm; (14)Density: 1.19 g/cm³; (15)Flash Point: 87.1 °C; (16)Enthalpy of Vaporization: 46.32 kJ/mol; (17)Boiling Point: 226.6 °C at 760 mmHg; (18)Vapour Pressure: 0.0811 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,6-dichloro-toluene and hydrogen cyanide; copper(1+) salt. This reaction will need reagent various solvent(s). The reaction time is 48 hours with reaction temperature of 170 °C. The yield is about 47%.

Uses of 3-Chloro-2-methylbenzonitrile: it can be used to produce 5-chloro-3-pyridin-2-yl-isoquinolin-1-ylamine at temperature of -33 °C. This reaction will need reagent KNH₂ and solvent liquid ammonia, tetrahydrofuran with reaction time of 16 hours. The yield is about 51%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. 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. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cccc(C#N)c1C
(2)InChI: InChI=1/C8H6ClN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,1H3
(3)InChIKey: FKFZTNLSUJCIMG-UHFFFAOYAI