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576-22-7

Basic Information
CAS No.: 576-22-7
Name: 2-Bromo-m-xylene
Article Data: 28
Molecular Structure:
Molecular Structure of 576-22-7 (2-Bromo-m-xylene)
Formula: C8H9Br
Molecular Weight: 185.063
Synonyms: m-Xylene,2-bromo- (6CI,7CI,8CI);1-Bromo-2,6-dimethylbenzene;2,6-Dimethyl-1-bromobenzene;2,6-Dimethylbromobenzene;2,6-Dimethylphenylbromide;2-Bromo-1,3-dimethylbenzene;
EINECS: 209-397-7
Density: 1.339 g/cm3
Melting Point: -10 °C(lit.)
Boiling Point: 204.439 °C at 760 mmHg
Flash Point: 73.889 °C
Appearance: clear colourless to yellow liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36-24/25
Transport Information: UN 2810
PSA: 0.00000
LogP: 3.06590
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Specification

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%.

2-Bromo-m-xylene can be prepared by 2,6-dimethyl-aniline by diazotization

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%.

2-Bromo-m-xylene can be used to produce 2,6-Dimethylbenzotrifluorid at the temperature of 160 °C

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,