2-Fluoro-4-(trifluoromethyl)aniline
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2-Fluoro-4-(trifluoromethyl)aniline
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CAS No:
69409-98-9
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Formula:
C7H5F4N
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Chemical Name:
2-Fluoro-4-(trifluoromethyl)aniline
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Synonyms:
2-FLUORO-4-(TRIFLUOROMETHYL)ANILINE;4-AMINO-3-FLUOROBENZOTRIFLUORIDE;2-fluoro-4-（trifluoromethyl）anline;Aminofluorobenzotrifluoride 43---;2-Fluoro-4-(trifluor;BenzenaMine, 2-fluoro-4-(trifluoroMethyl)-;4-aMino-3-flurorbenzotrifluoride;2-Fluoro-4-(trifluoromethyl)aniline, alpha,alpha,alpha,2-Tetrafluoro-p-toluidine
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CAS No:
Safety Information
Ⅲ
6.1
2810
20/21/22-36/37/38
26-36/37/39
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, P361, P362, P363, P403+P233, P405, P501
H302
|Danger|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, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 5 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-Fluoro-4-(trifluoromethyl)aniline Use and Manufacturing
To the solution of 2-fluoro-4-(trifluoromethyl)benzoic acid (1 kg, 4.805 mol, 1.00 equivalent “eq.”) and CuCl (14.26 g, 0.144 mol, 0.03 eq.) in t-BuOH (11.7 L) was added triethylamine (TEA, 533.8 g, 5.286 mol, 1.10 eq.) dropwise at room temperature (rt). Then the solution was heated to 50° C. and diphenylphosphoryl azide (DPPA, 1393 g, 5.045 mol, 1.05 eq.) was added dropwise to the solution at 50-60° C. After heating at 80-85° C. overnight the solution was concentrated under vacuum. The residual was dissolved in HTo a solution of 6-(2-(lH-tetrazol-5-yl)phenyl)-N2-benzyl-N2-propylpyridine- 2, 4-diamine (50 mg, 0.130 mmol) in THF (1.2 mL) at RT was added 4-nitrophenyl carbonochloridate (52.3 mg, 0.259 mmol), followed by Hunig'sBase (0.068 mL, 0.389 mmol). The mixture was stirred at RT for 1 h.
Computed Properties
Molecular Weight:179.11
XLogP3:2.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Exact Mass:179.03581181
Monoisotopic Mass:179.03581181
Topological Polar Surface Area:26
Heavy Atom Count:12
Complexity:156
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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2-Fluoro-4-(trifluoromethyl)aniline
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