3,5-Dimethylbenzylbromide (27129-86-8)

The 3,5-Dimethylbenzyl bromide, with the CAS registry number 27129-86-8, has the IUPAC name of 1-(bromomethyl)-3,5-dimethylbenzene.

The physical properties of this chemical are as follows: (1)ACD/LogP: 3.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.84; (4)ACD/LogD (pH 7.4): 3.84; (5)ACD/BCF (pH 5.5): 487.28; (6)ACD/BCF (pH 7.4): 487.28; (7)ACD/KOC (pH 5.5): 2920.88; (8)ACD/KOC (pH 7.4): 2920.88; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 48.55 cm³; (15)Molar Volume: 151.4 cm³; (16)Polarizability: 19.24×10^-24 cm³; (17)Surface Tension: 36.1 dyne/cm; (18)Density: 1.314 g/cm³; (19)Flash Point: 99 °C; (20)Enthalpy of Vaporization: 44.93 kJ/mol; (21)Boiling Point: 231.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0934 mmHg at 25°C; (23)Exact Mass: 198.004413; (24)MonoIsotopic Mass: 198.004413; (25)Topological Polar Surface Area: 0; (26)Heavy Atom Count: 10; (27)Complexity: 90.9.

Production method of this chemical: 1,3,5-trimethyl-benzene could react to produce 3,5-Dimethylbenzyl bromide. This reaction could happen in the presence of the reagent of NBS.

Use of this chemical: 3,5-Dimethylbenzyl bromide could react to produce 3,5-dimethyl-benzaldehyde. This reaction could react in the following condition of 2-nitropropane, NaOEt with the yield of 87%.

When you are dealing with this chemical, you should be very cautious. For being a kind of corrosive chemical, it may destroy living tissue on contact and may also causes burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice, and if in case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).
  
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=CC(=CC(=C1)CBr)C
(2)InChI: InChI=1S/C9H11Br/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,6H2,1-2H3
(3)InChIKey: QXDHXCVJGBTQMK-UHFFFAOYSA-N