2-Bromo-m-xylene

The 2-Bromo-m-xylene, with the CAS registry number 576-22-7, is also known as 2,6-Dimethylbromobenzene. It belongs to the product categories of Aromatic Hydrocarbons (substituted) & Derivatives; Halogen toluene; Benzene derivates; Bromine Compounds. Its EINECS number is 209-397-7. This chemical's molecular formula is C₈H₉Br and molecular weight is 185.06. What's more, its systematic name is 2-Bromo-1,3-dimethylbenzene. This chemical is used as medical intermediate, and it is also used in organic synthesis. This substance should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides.

Physical properties of 2-Bromo-m-xylene are: (1)ACD/LogP: 3.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.91; (4)ACD/LogD (pH 7.4): 3.91; (5)ACD/BCF (pH 5.5): 551.72; (6)ACD/BCF (pH 7.4): 551.72; (7)ACD/KOC (pH 5.5): 3192.44; (8)ACD/KOC (pH 7.4): 3192.44; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.543; (13)Molar Refractivity: 43.593 cm³; (14)Molar Volume: 138.169 cm³; (15)Polarizability: 17.282×10^-24cm³; (16)Surface Tension: 33.7 dyne/cm; (17)Density: 1.339 g/cm³; (18)Flash Point: 73.889 °C; (19)Enthalpy of Vaporization: 42.267 kJ/mol; (20)Boiling Point: 204.439 °C at 760 mmHg; (21)Vapour Pressure: 0.4 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,6-dimethyl-aniline by diazotization. This reaction will need reagents HBr. The yield is about 50%.

Uses of 2-Bromo-m-xylene: it can be used to produce 2,6-Dimethylbenzotrifluorid at the temperature of 160 °C. It will need regents CuI, N-methylpyrrolidine with the reaction time of 60 hours. The yield is about 87%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing and must avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cccc(C)c1Br
(2)Std. InChI: InChI=1S/C8H9Br/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3
(3)Std. InChIKey: MYMYVYZLMUEVED-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	56mg/kg (56mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07031,