2-BROMO-4,6-DIMETHYLANILINE

The Benzenamine, 2-bromo-4,6-dimethyl-, with the CAS registry number 41825-73-4 and EINECS registry number 246-337-9, has the systematic name and IUPAC name of 2-bromo-4,6-dimethylaniline. It belongs to the following product categories: Anilines, Amides & Amines; Bromine Compounds; Amines; C8; Nitrogen Compounds. And the molecular formula of the chemical is C₈H₁₀BrN.

The characteristics of Benzenamine, 2-bromo-4,6-dimethyl- are as followings: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.11; (4)ACD/LogD (pH 7.4): 3.11; (5)ACD/BCF (pH 5.5): 136.7; (6)ACD/BCF (pH 7.4): 136.98; (7)ACD/KOC (pH 5.5): 1175.24; (8)ACD/KOC (pH 7.4): 1177.67; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 3.24 Ų; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 47.82 cm³; (15)Molar Volume: 140.4 cm³; (16)Polarizability: 18.96×10^-24cm³; (17)Surface Tension: 42.6 dyne/cm; (18)Density: 1.424 g/cm³; (19)Flash Point: 111.6 °C; (20)Enthalpy of Vaporization: 49.86 kJ/mol; (21)Boiling Point: 260.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0119 mmHg at 25°C.

Preparation of Benzenamine, 2-bromo-4,6-dimethyl-: This chemical can be prepared by 2,4-dimethyl-aniline. The reaction will need reagent benzyltrimethylammonium tribromide and calcium carbonate, and the menstruum CH₂Cl₂ and methanol. The reaction time is 0.5 hours with ambient temperature, and the yield is about 91%. 

Uses of Benzenamine, 2-bromo-4,6-dimethyl-: It can react with 3-chloro-3-methyl-but-1-yne to produce 2-bromo-N-(1',1'-dimethylprop-2'-ynyl)-4,6-dimethylaniline. This reaction will need reagent Et₃N, catelyst CuCl, and the menstruum dioxane. The reaction time is 45 minutes with temperature of 25°C, and the yield is about 34%.  

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1cc(cc(c1N)C)C
(2)InChI: InChI=1/C8H10BrN/c1-5-3-6(2)8(10)7(9)4-5/h3-4H,10H2,1-2H3
(3)InChIKey: YOSJCQJJIHEUKA-UHFFFAOYAF