p-Methylbenzyl bromide (104-81-4)

The IUPAC name of p-Methylbenzyl bromide is 1-(bromomethyl)-4-methylbenzene. With the CAS registry number 104-81-4, it is also named as p-Xylyl bromide. The product's categorie is benzyl. It is white to pale yellow solid which is soluble in acetone and ether. In addition, this chemical is volatile and hydrolysis. It 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)ACD/BCF (pH 5.5): 217.83; (6)ACD/BCF (pH 7.4): 217.83; (7)ACD/KOC (pH 5.5): 1641.46; (8)ACD/KOC (pH 7.4): 1641.46; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.56; (13)Molar Refractivity: 43.72 cm³; (14)Molar Volume: 135.2 cm³; (15)Polarizability: 17.33×10^-24 cm³; (16)Surface Tension: 37.1 dyne/cm; (17)Enthalpy of Vaporization: 44.27 kJ/mol; (18)Vapour Pressure: 0.132 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 183.988763; (21)MonoIsotopic Mass: 183.988763; (22)Heavy Atom Count: 9; (23)Complexity: 72.6.

Preparation of p-Methylbenzyl bromide: It can be obtained by the reaction of p-xylene and bromine. Heating p-xylene to 120 °C, adding  bromine in bright light and stirring. After the reaction, remove hydrogen bromide. The reaction products are vacuum distillation after drying, then we can get the p-Methylbenzyl bromide.

Uses of p-Methylbenzyl bromide: It is used in organic synthesis. For example: It can react with 2,3-dihydro-indole to get 1-(4-methyl-benzyl)-2,3-dihydro-1H-indole. The yield is 65%.

  

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. And it 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:BrCc1ccc(cc1)C
2. InChI:InChI=1/C8H9Br/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3
3. InChIKey:WZRKSPFYXUXINF-UHFFFAOYAN