4-(HEXAFLUORO-2-HYDROXYISOPROPYL)ANILINE
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4-(HEXAFLUORO-2-HYDROXYISOPROPYL)ANILINE
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CAS No:
722-92-9
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Formula:
C9H7F6NO
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Chemical Name:
4-(HEXAFLUORO-2-HYDROXYISOPROPYL)ANILINE
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Synonyms:
2-(4-Amino-Phenyl;2-(4-Aminophenyl) hexafluoropropan-ol;2-(4-AMINOPHENYL)HEXAFLUORO-2-PROPANOL;4-(HEXAFLUORO-2-HYDROXYISOPROPYL)ANILINE;4-(Hexafluoro-2-hydroxyisopropyl)aniline97%;4-(Hexafluoro-2-hydroxyisopropyl)aniline 97%;4-Amino---Bis(Trifluoromethyl)Benzyl Alcohol;4-amino-à-à-bis(trifluoromethyl)benzyl alcohol;2-(4-AMINOPHENYL)-1,1,1,3,3,3-HEXAFLUORO-2-PROPANOL;4-(1,1,1,3,3,3-Hexafluoro-2-hydroxyprop-2-yl)aniline
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CAS No:
Characteristics
46.2
2.7
light brown crystalline powder
1.5±0.1 g/cm3
155-157ºC
292.9°C at 760 mmHg
130.9±27.3 °C
1.455
Keep Cold under Argon
Safety Information
R20/22;R36/37/38
S26-S36/37/39
Xi:Irritant;
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501
H302
|Warning|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, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-(HEXAFLUORO-2-HYDROXYISOPROPYL)ANILINE Use and Manufacturing
To the solution of aniline (7, 21.47 mmol) and pTSA (1.28 mmol)in xylene, was added hexafluoroacetone trihydrate (8, 64.42 mmol) and reaction mixture was refluxed for 5 h. Reactionwas allowed to cool to the room temperature, after which theproduct 9 was crystallized, which was filtered and used for the next step.A neat solution of aniline (4.3 mL, 47 [MMOL)] and p-toluenesulfonic acid monohydrate (85 mg, 0.45 [MMOL)] in a round bottom flask equipped with a reflux condenser was heated to 90 [°C] and hexafluoroacetone trihydrate (7 mL, 50 [MMOL)] added over 15 minutes via syringe. Following addition, the temperature was increased to 130 [°C] and the resulting solution stirred over 18 h. The reaction mixture was cooled to room temperature and diluted with ethyl acetate. The organics were washed with saturated [NAHC03] solution then brine. The solution was dried over [MGS04] and the solvent removed in vacuo. The residue was purified by flash chromatography (4: 1 hexanes/EtOAc) to give the title product as a white crystalline solid (5.5 g, 45percent). MS (ES+) [M/Z 260 (MH+).]i) A mixture of aniline (392 uL) and hexafluoroacetone tri hydrate (600 uL) were heatedjn a sealed tube, in a microwave at 150 °C for 2 hours. The crude product was crystallized from heptane with 20percent ethyl acetate to give the title compound 2-(4- aminophenyl)-1.1 , 1 , 3, 3.3-hexafiuoropropan-2-ol (490 mg) as a white solid. MS(ES
Computed Properties
Molecular Weight:259.15
XLogP3:2.7
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:1
Exact Mass:259.04318282
Monoisotopic Mass:259.04318282
Topological Polar Surface Area:46.2
Heavy Atom Count:17
Complexity:252
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4-(HEXAFLUORO-2-HYDROXYISOPROPYL)ANILINE
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