alpha-Bromo-m-xylene (620-13-3)

The IUPAC name of m-Methylbenzyl bromide is 1-(bromomethyl)-3-methylbenzene. With the CAS registry number 620-13-3, it is also named as m-Xylene, alpha-bromo-. The product's categories are Methyl Halides; Phenyls & Phenyl-Het; Benzyl; Phenyls & Phenyl-Het. It is clear colorless to light yellow liquid practically insoluble in water. Additionally, this chemical 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: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.38; (4)ACD/LogD (pH 7.4): 3.38; (5)#H bond acceptors: 0; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Index of Refraction: 1.56; (9)Molar Refractivity: 43.72 cm³; (10)Molar Volume: 135.2 cm³; (11)Polarizability: 17.33×10^-24 cm³; (12)Surface Tension: 37.1 dyne/cm; (13)Flash Point: 82.2 °C; (14)Enthalpy of Vaporization: 42.96 kJ/mol; (15)Boiling Point: 211.5 °C at 760 mmHg; (16)Vapour Pressure: 0.264 mmHg at 25°C; (17)Rotatable Bond Count: 1; (18)Exact Mass: 183.988763; (19)MonoIsotopic Mass: 183.988763; (20)Heavy Atom Count: 9; (21)Complexity: 80.6.

Preparation of m-Methylbenzyl bromide: It can be obtained by 1,3-dimethyl-benzene. The reaction time is 2.5 hours.

 

Uses of m-Methylbenzyl bromide: It can react with triphenylphosphane to get (3-methyl-benzyl)-triphenyl-phosphonium; bromide. This reaction needs reagent N, N-dichloro-p-toluenesulfonamide and solvent acetonitrile at temperature of 55 °C. The reaction time is 4.0 hours. The yield is 80%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 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:Cc1cccc(CBr)c1
2. InChI:InChI=1/C8H9Br/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3 
3. InChIKey:FWLWTILKTABGKQ-UHFFFAOYAZ