| Identification | More | [Name]
2-BROMO-6-FLUOROBENZONITRILE | [CAS]
79544-27-7 | [Synonyms]
2-BROMO-6-FLUOROBENZONITRILE
2-FLUORO-6-BROMOBENZONITRILE
6-BROMO-2-FLUOROBENZONITRILE
3-bromo-2-cyanofluorobenzene | [Molecular Formula]
C7H3BrFN | [MDL Number]
MFCD06797753 | [Molecular Weight]
200.01 | [MOL File]
79544-27-7.mol |
| Chemical Properties | Back Directory | [Melting point ]
60-61 | [Boiling point ]
254.6±25.0 °C(Predicted) | [density ]
1.69±0.1 g/cm3(Predicted) | [storage temp. ]
Inert atmosphere,Room Temperature | [form ]
Solid | [color ]
White to brown | [InChI]
InChI=1S/C7H3BrFN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H | [InChIKey]
IELGUZKHALDFOO-UHFFFAOYSA-N | [SMILES]
C(#N)C1=C(F)C=CC=C1Br | [CAS DataBase Reference]
79544-27-7(CAS DataBase Reference) |
| Hazard Information | Back Directory | [Chemical Properties]
Off-white crystalline | [Uses]
2-Bromo-6-fluorobenzonitrile is used as an initial raw material in the synthesis of 2-bromo-6-fluorobenzoic acid. | [Synthesis]
2-Amino-6-fluorobenzonitrile (18.0 g, 132 mmol) was dissolved in hot 1,4-dioxane (20 ml), 48% hydrobromic acid (200 ml) was added and the mixture cooled to 0°C before dropwise addition of sodium nitrite (10.5 g, 152 mmol) in water (20 ml) over 1.5 h. The resulting mixture was stirred at 0°C for 1.5 h then poured onto a cooled (0°C) solution of copper(I) bromide (56.8 g, 396 mmol) in 48% hydrobromic acid (50 ml). The solution was stirred at 0°C for 15 min then heated at 50°C for 20 min. The mixture was cooled to ambient temperature, diluted with water (1200 ml) and extracted with ethyl acetate (2 x 400 ml). The combined organics were washed with 10% aqueous ammonia solution (400 ml), water (400 ml) and brine (500 ml), dried over anhydrous magnesium sulfate, filtered and evaporated to give an orange oil. Purification by chromatography on silica 5 gel eluting with isohexane on a gradient of ethyl acetate (2-4%) gave 2-bromo-6-fluorobenzonitrile. White solid, yield (18.5 g, 70%). δH (400 MHz, CDCl3) 7.17-7.23 (1H, ddd, J 8, 8 and 1), 7.44-7.52 (2H, m).
 | [References]
[1] Patent: WO2003/99816, 2003, A1. Location in patent: Page 58
[2] Journal of Heterocyclic Chemistry, 1988, vol. 25, p. 1173 - 1177 |
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