1-Chloro-4-fluoro-2-nitrobenzene
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1-Chloro-4-fluoro-2-nitrobenzene
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CAS No:
345-17-5
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Formula:
C6H3ClFNO2
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Chemical Name:
1-Chloro-4-fluoro-2-nitrobenzene
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Synonyms:
Benzene,1-chloro-4-fluoro-2-nitro-;1-Chloro-4-fluoro-2-nitrobenzene;2-Chloro-5-fluoronitrobenzene;2-Chloro-5-fluoro-1-nitrobenzene
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CAS No:
1-Chloro-4-fluoro-2-nitrobenzene Basic Attributes
175.54
175.54
2094191
206-456-9
DTXSID60188055
29049090
Characteristics
45.8
2.4
Yellow crystalline solid
1.5±0.1 g/cm3
36 °C
100-120 °C @ Press: 11.25 Torr
229 °F
1.555
Safety Information
III
6.1
2810
3
20/21/22-36/37/38
26-36
Xn,Xi
Irritant
P261-P280-P305 + P351 + P338
H302-H312-H315-H319-H332-H335
1-Chloro-4-fluoro-2-nitrobenzene Use and Manufacturing
Preparation 3 4-Fluoro-2-nitro-1, 1'-biphenyl A microwave reaction vessel was charged with 2-chloro-5-fiuoronitrobenzene (0.175 g, 1 mmol), phenylboronic acid (0.134 g, 1.1 mmol), sodium carbonate (0.317 g, 3 mmol), palladium diacetate (0.009 g, 0.04 mmol), tetrabutylammonium bromide (0.322 g, 1 mmol) in water (2 mL). The mixture was heated to 165 C. in a microwave reactor for 7.5 minutes. The reaction was cooled and poured into ether and 0.1N aqueous sodium hydroxide. The ether layer was washed with saturated aqueous sodium chloride, dried (anhydrous sodium sulfate), filtered, and concentrated. The crude product was purified by silica gel column chromatography (5-30% methylene chloride in hexanes) to give the desired product as a pale yellow oil (0.179 g, 82%). 1H NMR (CDCl3, 300 MHz) delta 7.62-7.58 (dd, 1H, J=2.7, 8.1 Hz), 7.46-7.40 (m, 4H), 7.38-7.34 (m, 1H), 7.31-7.26 (m, 2H). HPLC analysis (C18, 5-95% acetonitrile in H2O+0.1% trifluoroacetic acid over 20 min: retention time, % area at 254 nm): 9.95 min, 96.3%.General procedure: A mixture of o-chloronitrobenzene (1.0 mmol), arylacetic acid (1.5 mmol), selenium powder (1.5 mmol) and NMP (3 mmol) was placed in a sealed pressure vessel (10 mL) containing a magnetic stirring bar and then capped and stirred at 130 C for 24 h under argon atmosphere. After the reaction was completed (TLC), the mixture was cooled to room temperature, diluted with dichloromethane (10 mL), evaporated in vacuum and purified by silica gel column chromatography using petroleum ether and ethyl acetate as eluent.
Intermediate for medicine, pesticide, liquid crystal material.
Computed Properties
Molecular Weight:175.54
XLogP3:2.4
Hydrogen Bond Acceptor Count:3
Exact Mass:174.9836342
Monoisotopic Mass:174.9836342
Topological Polar Surface Area:45.8
Heavy Atom Count:11
Complexity:161
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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1-Chloro-4-fluoro-2-nitrobenzene
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