4-bromo-2,5-difluorobenzonitrile
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4-bromo-2,5-difluorobenzonitrile
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CAS No:
133541-45-4
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Formula:
C7H2BrF2N
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Chemical Name:
4-bromo-2,5-difluorobenzonitrile
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Synonyms:
4-Bromo-2,5-difluorobenzonitrile;Benzonitrile, 4-bromo-2,5-difluoro-;SCHEMBL1630792;CTK8B7122;KS-00000OKM;DTXSID30566548;4-bromo-2,5-difluoro-benzonitrile;ANW-56436;MFCD11847049;ZINC34419669
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CAS No:
Safety Information
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
4-bromo-2,5-difluorobenzonitrile Use and Manufacturing
To a suspension of sodium hydride (4.04 g, 100 mmol, 60 % purity) in THF (25 mL) was added tert-butyl N-(2-hydroxypropyl)carbamate (8.84 g, 50.5 mmol) at 0 'C. The resulting mixture was stirred at 0 C for 0.5 h, then a solution of 4-bro mo-2, 5-difluorobenzonitrile (10 g, 45.9 mmol) in THF (25 mL) was added. The mixture was stirred at 0 C for 0.5 h. The reaction mixture was diluted with water and extracted with ethyl acetate. The combined organic layers were washed with brine, dried over sodium sulfate, filtered and concentrated under reduced pressure to give a residue, which was purified by column chromatography (silica gel, petroleum ether/ethyl acetate = 50/1 to 10/1 ) to give the desired product (13 g, 34.8 mmol, 76% yleld) as a white solid.MS (M+H+): 397.11H NMR (400 MHz, CDCI3) delta [ppm]: 7.33-7.30 (t, J = 6Hz, 1 H), 7.27-7.24 (t, J = 6Hz, 1 H), 4.99 (s, 1 H), 4.57 (s, 1 H), 3.53-3.48 (m, 1 H), 3.33-3.28 (m, 1 H), 1 .62-1 .45 (q, 9H), 1.36-1.26 (m, 3H).To a stirred suspension of To a stirred suspension of To a stirred suspension of To a stirred suspension of To a stirred suspension of
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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4-bromo-2,5-difluorobenzonitrile
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