Benzonitrile,4-methyl-

The CAS registry number of p-Tolunitrile is 104-85-8. Its EINECS registry number is 203-244-8. The IUPAC name is 4-Methylbenzonitrile. In addition, the molecular formula is C₈H₇N and the molecular weight is 117.15. It is also called 1-Cyano-4-methylbenzene. What's more, it is a kind of beige solid and belongs to the classes of Benzene Derivatives; Aromatic Nitriles; Phenyls & Phenyl-Het; Nitriles; Benzonitriles (Building Blocks for Liquid Crystals); Functional Materials. Besides, it should be stored in sealed container, and put in a cool and dry place. The storage place must stay away from oxidant.

Physical properties about this chemical are: (1)ACD/LogP: 2.37; (2)ACD/LogD (pH 5.5): 2.371; (3)ACD/LogD (pH 7.4): 2.371; (4)ACD/BCF (pH 5.5): 37.348; (5)ACD/BCF (pH 7.4): 37.348; (6)ACD/KOC (pH 5.5): 464.564; (7)ACD/KOC (pH 7.4): 464.564; (8)#H bond acceptors: 1; (9)Polar Surface Area: 23.79 Å²; (10)Index of Refraction: 1.531; (11)Molar Refractivity: 35.943 cm³; (12)Molar Volume: 116.115 cm³; (13)Polarizability: 14.249×10^-24cm³; (14)Surface Tension: 39.609 dyne/cm; (15)Density: 1.009 g/cm³; (16)Flash Point: 85.636 °C; (17)Enthalpy of Vaporization: 45.478 kJ/mol; (18)Boiling Point: 218.389 °C at 760 mmHg; (19)Vapour Pressure: 0.126 mmHg at 25 °C.

Preparation of p-Tolunitrile: it can be prepared by 3,6,6-Trimethyl-4-[(4-methyl-benzylidene)-amino]-4,6-dihydro-1H-cyclopenta[e][1,2,4]triazine-5,7-dicarboxylic acid dimethyl ester. The other product is 4-methyl-benzaldehyde. This reaction will need reagent MeONa and solvent ethanol. The reaction time is 3 hours by heating. The yield is about 89 %.

Uses of p-Tolunitrile: it can be used as pharmaceutical and dye intermediates. And it can be used to get 2,4,6-tri-p-tolyl-[1,3,5]triazine and 2,4,5-tri-p-tolyl-1H-imidazole. This reaction will need reagent NaH of nanometric size and solvent tetrahydrofuran. The reaction time is 7 hours by heating. The yield is about 22 %.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. And it may cause sensitization by skin contacting. When you are using it, you should wear suitable protective clothing and gloves. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(cc1)C#N
(2)InChI: InChI=1/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3
(3)InChIKey: VCZNNAKNUVJVGX-UHFFFAOYAI

The toxicity data is as follows: