3,5-Dibromotoluene

The IUPAC name of 3,5-Dibromotoluene is 1,3-dibromo-5-methylbenzene. With the CAS registry number 1611-92-3, it is also named as Benzene, 1,3-dibromo-5-methyl-. The product's categories are Blocks; Bromides; Aromatic Hydrocarbons (substituted) & Derivatives; Halogen Toluene; Bromine Compounds; Aryl; C7; Halogenated Hydrocarbons. It is slightly yellow crystalline solid which is stable under normal temperature and pressure. Additioanlly, 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: 4.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.18; (4)ACD/LogD (pH 7.4): 4.18; (5)ACD/BCF (pH 5.5): 877.24; (6)ACD/BCF (pH 7.4): 877.24; (7)ACD/KOC (pH 5.5): 4449.21; (8)ACD/KOC (pH 7.4): 4449.21; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.587; (13)Molar Refractivity: 46.45 cm³; (14)Molar Volume: 138 cm³; (15)Polarizability: 18.41×10^-24 cm³; (16)Surface Tension: 39.3 dyne/cm; (17)Enthalpy of Vaporization: 46.35 kJ/mol; (18)Vapour Pressure: 0.0436 mmHg at 25°C; (19)Exact Mass: 249.881579; (20)MonoIsotopic Mass: 247.883625; (21)Heavy Atom Count: 9; (22)Complexity: 82.9.

Preparation of 3,5-Dibromotoluene: It can be obtained by 2,6-dibromo-4-methyl-aniline. This reaction needs reagent tBuONO.

  

Uses of 3,5-Dibromotoluene: It can react with acrylic acid butyl ester to get 3,5-di(2-n-butylcarbonyl-trans-vinyl)-toluene. This reaction which is Heck reaction needs reagents NaOAc, P(t-Bu)₃, Pd(OAc)₂ and solvent N,N-dimethyl-acetamide at temperature of 130 °C. The reaction time is 1 day. The yield is 50%. 

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. 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 gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:Brc1cc(cc(Br)c1)C
2. InChI:InChI=1/C7H6Br2/c1-5-2-6(8)4-7(9)3-5/h2-4H,1H3 
3. InChIKey:DPKKOVGCHDUSAI-UHFFFAOYAA