3-Fluoro-5-trifluoromethylaniline
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3-Fluoro-5-trifluoromethylaniline
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CAS No:
454-67-1
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Formula:
C7H5F4N
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Chemical Name:
3-Fluoro-5-trifluoromethylaniline
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Synonyms:
Benzenamine,3-fluoro-5-(trifluoromethyl)-;3-Fluoro-5-(trifluoromethyl)benzenamine;3-Fluoro-5-trifluoromethylaniline;3-Amino-5-fluorobenzotrifluoride;(3-Fluoro-5-trifluoromethylphenyl)amine
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CAS No:
Characteristics
26
2.2
clear, colorless liquid
1.4±0.1 g/cm3
146-148
186.8ºC at 760 mmHg
75 °C
1.460
0.929mmHg at 25°C
Safety Information
6.1
20/21/22-36/37/38
26-36/37/39-36
Xi,Xn
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 (97.73%): 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 44 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Fluoro-5-trifluoromethylaniline Use and Manufacturing
General procedure: D-Alanine benzyl tosylate (1.75 g, 5.0 mmol), trans-2-(1H-benzo[d]imidazol-2-yl) cyclopropane-1-carboxylic acid (1.11 g, 5.5 mmol), and HATU (2.09 g, 5.5 mmol) were dissolved in DMF (30 mL), and then DIPEA (2.61 mL, 15 mmol) was added thereto, followed by stirring at room temperature for two hours. A saturated aqueous sodium hydrogen carbonate solution was added to a reaction liquid, the mixture was stirred for a while, and then extraction was performed with ethyl acetate. A separated organic layer was washed with a saturated saline solution and dried over anhydrous sodium sulfate, an insoluble substance was filtered, and then a solvent was distilled off under reduced pressure. The obtained residue was purified by silica gel column chromatography (ethyl acetate) to obtain Diastereomer A (upper spot on TLC (ethyl acetate), white amorphous, 562 mg, 31%) and Diastereomer B (lower spot on TLC (ethyl acetate), white amorphous, 401 mg, 22%) of a title compound.Synthesis of 4 -[(3-Fluoro-5-trifluoromethylphenyl)amino]-6, 7-dimethoxyquinazoline (compund 3): 4-Chloro-6, 7-dimethoxyquinazoline (113.5 mg, 0.5 mmol) and
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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3-Fluoro-5-trifluoromethylaniline
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