Benzonitrile,2-(bromomethyl)- (22115-41-9)

The IUPAC name of o-Cyanobenzyl bromide is 2-(bromomethyl)benzonitrile. With the CAS registry number 22115-41-9, it is also named as benzonitrile, 2-(bromomethyl)-. The product's categories are benzyl bromide; benzyl; cyanide. It is white to light yellow crystal powder which should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.36; (4)ACD/LogD (pH 7.4): 2.36; (5)ACD/BCF (pH 5.5): 36.34; (6)ACD/BCF (pH 7.4): 36.34; (7)ACD/KOC (pH 5.5): 455.51; (8)ACD/KOC (pH 7.4): 455.51; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.588; (13)Molar Refractivity: 43.67 cm³; (14)Molar Volume: 129.7 cm³; (15)Polarizability: 17.31×10^-24 cm³; (16)Surface Tension: 49.5 dyne/cm; (17)Enthalpy of Vaporization: 50.25 kJ/mol; (18)Vapour Pressure: 0.00961 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 194.968362; (21)MonoIsotopic Mass: 194.968362; (22)Topological Polar Surface Area: 23.8; (23)Heavy Atom Count: 10; (24)Complexity: 147.

Preparation of o-Cyanobenzyl bromide: It can be obtained by 2-methyl-benzonitrile. This reaction needs reagent NBS and AIBN and solvent CCl₄ at temperature of 90 °C. The reaction time is 2 hours. The yield is 80%. 

Uses of o-Cyanobenzyl bromide: It reacts with pyrrolidine to get 2-(1-Pyrrolidinyl-methyl)benzonitril. This reaction needs reagent solvent diethyl ether. The reaction time is 8 hours. The yield is 88 %.

When you are using this chemical, please be cautious about it as the following:
It can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of soap-suds. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
1. SMILES:BrCc1ccccc1C#N
2. InChI:InChI=1/C8H6BrN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2 
3. InChIKey:QGXNHCXKWFNKCG-UHFFFAOYAX