1-(4-Fluoro-3-nitrophenyl)ethanone
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1-(4-Fluoro-3-nitrophenyl)ethanone
structure -
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CAS No:
400-93-1
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Formula:
C8H6FNO3
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Chemical Name:
1-(4-Fluoro-3-nitrophenyl)ethanone
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Synonyms:
Ethanone,1-(4-fluoro-3-nitrophenyl)-;Acetophenone,4′-fluoro-3′-nitro-;1-(4-Fluoro-3-nitrophenyl)ethanone;4′-Fluoro-3′-nitroacetophenone;4-Acetyl-1-fluoro-2-nitrobenzene;3-Nitro-4-fluoroacetophenone;1-(3-Nitro-4-fluorophenyl)ethan-1-one
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CAS No:
Characteristics
62.9
1.5
light yellow crystalline powder
1.3±0.1 g/cm3
49-50 °C
261.2°C at 760 mmHg
111.7±21.8 °C
1.537
0.00908mmHg at 25°C
Safety Information
NONH for all modes of transport
3
R36/37/38
S37/39-S26
Xi:Irritant;
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 43 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1-(4-Fluoro-3-nitrophenyl)ethanone Use and Manufacturing
To a stirred solution of 1 -(4-fluorophenyl)ethanone (1.10 g, 7.97 mmol) in cone.H2S04 (5 mL) was added a mixture of cone. H2S04 (2 mL) and cone. HNO3 (1.50 mL)dropwise at -15°C. The reaction mixture was stirred at -15°C for 80 minutes, then poured into ice-cold H20 (120 mL) and extracted with EtOAc (2 x 100 mL). The organic layer was washed with H20 (100 mL) and brine (100 mL), then separated, dried over anhydrous Na2SO4 and concentrated in vacuo. The crude residue was purified by columnchromatography (silica, 100-200 mesh, 40percent EtOAc in hexanes) to afford the title compound (0.80 g, 55percent) as an off-white solid. oH (400 MHz, CDC13) 2.64 (s, 3H), 7.39 (t, J9.30 Hz, 1H), 8.20-8.26 (m, 1H), 8.57-8.66 (m, 1H).Synthesis of 4-bromo-7-fluoro-6-methoxycinnoline; [00200] Step 1. l-(4-Fluoro-3-nitrophenyl)ethanone: Into a 500 mL 3-necked round bottom flask containing cone, sulfuric acid (166 mL) was added 1 -(4-fluorophenyl)ethanone (74.6 g, 540.58 mmol) dropwise over a time period of 30 min with stirring, while maintaining the temperature between -10 and 0
Computed Properties
Molecular Weight:183.14
XLogP3:1.5
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:183.03317122
Monoisotopic Mass:183.03317122
Topological Polar Surface Area:62.9
Heavy Atom Count:13
Complexity:226
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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