4-Methylbenzyl cyanide

The Benzeneacetonitrile,4-methyl-, with the CAS registry number 2947-61-7, is also known as 4-methyl-benzeneacetonitrile. It belongs to Aromatic Nitriless. Its EINECS number is 220-963-2. This chemical's molecular formula is C₉H₉N and molecular weight is 131.17. What's more, its IUPAC name is called 2-(4-methylphenyl)acetonitrile.

Physical properties of Benzeneacetonitrile,4-methyl- are: (1)ACD/LogP: 1.91; (1)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.91; (4)ACD/LogD (pH 7.4): 1.91; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 23.79 Ų; (9)Index of Refraction: 1.526; (10)Molar Refractivity: 40.54 cm³; (11)Molar Volume: 131.9 cm³; (12)Surface Tension: 39 dyne/cm; (13)Density: 0.994 g/cm³; (14)Flash Point: 106.1 °C; (15)Enthalpy of Vaporization:  47.95 kJ/mol; (16)Boiling Point: 242.5 °C at 760 mmHg; (17)Vapour Pressure: 0.0338 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-methyl-4-(2-nitro-vinyl)-benzene. This reaction will need reagent TiCl₄, tetraethylammonium tosylate and solvent dimethylformamide. The yield is about 86%.

Uses of Benzeneacetonitrile,4-methyl-: it can be used to produce p-tolyl-acetic acid at the temperature of 30 °C. It will need reagent potassium phosphate buffer with reaction time of 19 hours. The yield is about 82.6%.

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. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You should wear suitable gloves and eye/face protection. Wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: CC1=CC=C(C=C1)CC#N
(2)InChI: InChI=1S/C9H9N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6H2,1H3
(3)InChIKey: RNHKXHKUKJXLAU-UHFFFAOYSA-N