1-Chloro-3-fluoro-2-nitrobenzene
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1-Chloro-3-fluoro-2-nitrobenzene
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CAS No:
64182-61-2
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Formula:
C6H3ClFNO2
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Chemical Name:
1-Chloro-3-fluoro-2-nitrobenzene
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Synonyms:
Benzene,1-chloro-3-fluoro-2-nitro-;1-Chloro-3-fluoro-2-nitrobenzene;2-Chloro-6-fluoronitrobenzene
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CAS No:
Safety Information
Xi
Irritant
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, P501
H302
|Warning|H302 (50%): 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|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1-Chloro-3-fluoro-2-nitrobenzene Use and Manufacturing
A mixture of cis-4-aminocyclohexanecarboxylic acid (1.5 equiv.), N, N- diisopropylethylamine (3.2 equiv.), and 1 -chloro-3-fluoro-2-nitro-benzene (1.0 equiv.) was stirred in MeOH at 120 C for 6 days. The mixture was poured into HCI (2 M) and extracted with DCMx3. The combined organics were dried and concentrated. The crude material was suspended in MeOH, then H2S04 (cone., 2.2 equiv.) was added carefully. The mixture was stirred at reflux for 20 h and was then poured into NaHC03 and extracted with DCM*3. The combined organics were dried, concentrated, and purified by silica gel chromatography which afforded methyl (cis)-4-(3-chloro-2-nitro- anilino)cyclohexanecarboxylate. LCMS [M+H]+ 313l-chloro-3-fluoro-2- nitrobenzene (1.0 equiv, 28.5 mmol, 5.0 g) was combined with N-methylamine in THF (2.0 M, 1.4 equiv, 40 mmol, 20 mL). The resulting mixture was stirred at rt for 6 hrs. The reaction solution was concentrated under vacuum to afford 5.0 g of crude 3-chloro-N-methyl-2- nitroaniline as an orange solid. MS (M+H)+= 176.5
Computed Properties
Molecular Weight:175.54
XLogP3:2.5
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-3-fluoro-2-nitrobenzene
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