4-Bromo-2-chlorobenzonitrile
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4-Bromo-2-chlorobenzonitrile
structure -
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CAS No:
154607-01-9
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Formula:
C7H3BrClN
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Chemical Name:
4-Bromo-2-chlorobenzonitrile
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Synonyms:
Benzonitrile,4-bromo-2-chloro-;4-Bromo-2-chlorobenzonitrile;2-Chloro-4-bromobenzonitrile
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CAS No:
Characteristics
23.8
3
1.74±0.1 g/cm3(Predicted)
67-68°C
142-143°C10mm
142-143°C/10mm
1.623
0.00393mmHg at 25°C
Safety Information
III
6.1
3439
20/21/22-36/37/38-22
26-36/37/39
Xi,Xn
|Danger|H301 (16.67%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P273, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P391, P403+P233, P405, and P501|Aggregated GHS information provided by 12 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-Bromo-2-chlorobenzonitrile Use and Manufacturing
General procedure: 4-Cyano-3-(substituted) aniline 4a or 4b (38 mmol) was dissolved in conc. HCl (27 ml). After cooling to 0 C, sodium nitrite (39 mmol, 1.5 eq) was added very slowly to the stirred solution with the temperature being kept within (0 and 5 °C). This diazonium salt solution was then poured into a flask containing CuBr (53 mmol, 1.4 eq) and 22 ml of conc. HCl. The solution was stirred for 2 h, and then, the reaction mixture was poured into ice water (50 ml) extracted with Ethyl acetate (100 ml). The organic layer was separated, and the aqueous layer was extracted with ethyl acetate (2 x 50 ml). The combined extracts were washed with saturated aqueous NaHCO3 solution (1 x 150 ml), brine (3 x 100 ml) and dried over Na2SO4. The resulting material was concentrated, and the residue was purified by silica gel chromatography (petroleum ether:ethyl acetate, 10:1) to afford the title compound (5a or 5b) as white solid (72–75 percent yield).
Computed Properties
Molecular Weight:216.46
XLogP3:3
Hydrogen Bond Acceptor Count:1
Exact Mass:214.91374
Monoisotopic Mass:214.91374
Topological Polar Surface Area:23.8
Heavy Atom Count:10
Complexity:162
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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