2-FLUORO-4-NITROBENZONITRILE
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2-FLUORO-4-NITROBENZONITRILE
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CAS No:
34667-88-4
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Formula:
C7H3FN2O2
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Chemical Name:
2-FLUORO-4-NITROBENZONITRILE
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Synonyms:
2-FLUORO-4-NITROBENZONITRILE;2-Fluoro-4-nitrobenzonitrile ,98%;Benzonitrile, 2- fluoro- 4- nitro-
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CAS No:
Safety Information
3439
20/21/22-36/37/38
26-36/37/39-36
P261, P264, P270, P271, 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, P403+P233, P405, P501
H301
|Danger|H301 (66.67%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, 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, P403+P233, P405, and P501|Aggregated GHS information provided by 3 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-FLUORO-4-NITROBENZONITRILE Use and Manufacturing
A mixture of 2-fluoro-4-nitrobenzamide (0.83 g, 4.6 mmol) and phosphorus pentoxide/hexamethyl disiloxane in 1, 2-dichloroethane (20 mL) was heated under nitrogen at 100° C. for 4 hours. Upon cooling, the solution was poured onto a plug of silica gel and washed with hexane (200 mL) followed by 5percent methanol/chloroform (400 mL). The methanol/chloroform washes were collected and concentrated under reduced pressure to give 2-fluoro-4-nitrobenzonitrile (0.71 g, 95percent) as a beige solid. 1H NMR (DMSO-d6): δ 8.46 (dd, J=9.5, 2.0 Hz, 1H), 8.37-8.22 (m, 2H).To a solution of 15 5 (10g, 54.35mmol) in 63 DMF (100mL) was added 64 phosphorus oxychloride (35mL) dropwisely. And the mixture was stirred at 25°C for 12h. This mixture was treated with 65 ice water (300mL) for 30min. Then the mixture was extracted with EA, and the organic layer was washed with sat, dried with Na
Computed Properties
Molecular Weight:166.11
XLogP3:1.6
Hydrogen Bond Acceptor Count:4
Exact Mass:166.01785550
Monoisotopic Mass:166.01785550
Topological Polar Surface Area:69.6
Heavy Atom Count:12
Complexity:229
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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