Benzonitrile, 5-broMo-2,3-difluoro-
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Benzonitrile, 5-broMo-2,3-difluoro-
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CAS No:
1105665-42-6
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Formula:
C7H2BrF2N
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Chemical Name:
Benzonitrile, 5-broMo-2,3-difluoro-
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Synonyms:
5-Bromo-2,3-difluorobenzonitrile;Benzonitrile, 5-bromo-2,3-difluoro-;SCHEMBL504867;DTXSID90732388;ZINC91301801;AK127362;PS-10152;X3479
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CAS No:
Safety Information
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501
H302
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Benzonitrile, 5-broMo-2,3-difluoro- Use and Manufacturing
A solution of copper (I) bromide (25 mg, 0.11 mmol) in acetonitrile (1 mL) was purged with nitrogen and cooled to 05-bromo-2, 3-difluorobenzonitrile (0274) At room temperature, copper bromide (6.1 g, 42.80 mmol) was added to the solution of 5-amino-2, 3-difluorobenzonitrile (660 mg, 4.28 mmol) in acetonitrile (33 mL). The reaction mixture was then added dropwise by a solution of tert-butyl nitrite (4.4 g, 42.77 mmol) in acetonitrile (33 mL) over 1.5 h period at room temperature. The resulting mixture was stirred for 3 h at room temperature and then treated with water (50 mL). The resulting solution was extracted with ethyl acetate (150 mL×3). The organic phases were combined, washed with brine and dried over sodium sulfate. The solvent was removed under reduced pressure and the residue was purified by flash chromatography eluting with ethyl acetate in hexane (0percent to 10percent gradient) to yield 5-bromo-2, 3-difluorobenzonitrile as light yellow solid (660 mg, 71percent).
Computed Properties
Molecular Weight:218.00
XLogP3:2.5
Hydrogen Bond Acceptor Count:3
Exact Mass:216.93387
Monoisotopic Mass:216.93387
Topological Polar Surface Area:23.8
Heavy Atom Count:11
Complexity:188
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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