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| CAS No.: | 461-82-5 |
|---|---|
| Name: | 4-(Trifluoromethoxy)aniline |
| Molecular Structure: | |
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| Formula: | C7H6F3NO |
| Molecular Weight: | 177.126 |
| Synonyms: | AMino TrifluoroMethoxybenzene;4-trifluoromethoxy-aniline;4-TRIFLUORO METHOXYLAMINE;p-Trifluoromethoxyaniline;4-aminophenyl trifluoromethyl ether;4-Trifluoromethoxyaniline;Riluzole Related Compound A;4-amino-trifluoromethoxybenzene;4-Trifluoroethoxyaniline;4-trifluoromethoxyaniune;α,α,α-Trifluoro-p-anisidine;4-(trifluoromethoxy)benzeneamine; |
| EINECS: | 207-317-5 |
| Density: | 1.34 g/cm3 |
| Boiling Point: | 192.4 °C at 760 mmHg |
| Flash Point: | 80.6 °C |
| Appearance: | Clear yellow liquid |
| Hazard Symbols: |
 T,  Xi,  Xn
|
| Risk Codes: | 24/25-33-38-41-36/37/38-20/21/22 |
| Safety: | 26-36/37/39-45-36 |
| Transport Information: | UN 2941 6.1/PG 3 |
| PSA: | 35.25000 |
| LogP: | 2.74860 |
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| Conditions | Yield |
|---|---|
| Stage #1: 1-trifluoromethoxybenzene With sodium ferrate(VI); sodium bromide In dimethyl sulfoxide at 95℃; for 4h; Inert atmosphere; Stage #2: With sodium amide In dimethyl sulfoxide at 155℃; under 3040.2 Torr; for 10h; Solvent; Temperature; Reagent/catalyst; Pressure; Inert atmosphere; | 98.2% |
| Multi-step reaction with 2 steps 1: sulfuric acid; nitric acid / dichloromethane / 2 h / 0 - 30 °C 2: iron; hydrogenchloride / methanol / 2 h / 60 - 65 °C View Scheme |
| Conditions | Yield |
|---|---|
| With C36H56Cl3CrN2O; magnesium; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane In tetrahydrofuran at 60℃; for 24h; Inert atmosphere; | 92% |
| With hydrogen; ShPAK-0.5 In methanol at 44 - 46℃; under 29420.3 - 30891.3 Torr; | 89% |
| With hydrogenchloride; iron In methanol at 60 - 65℃; for 2h; |
- 461-82-5
4-(trifluoromethoxy)aniline
| Conditions | Yield |
|---|---|
| With formic acid; potassium hydroxide In ethanol at 70℃; for 1h; | 91% |
- 876012-82-7
1‐azido‐4‐(trifluoromethoxy)benzene
- 461-82-5
4-(trifluoromethoxy)aniline
| Conditions | Yield |
|---|---|
| Stage #1: 1‐azido‐4‐(trifluoromethoxy)benzene With hydrazine hydrate for 0.166667h; Inert atmosphere; Stage #2: for 7h; Irradiation; chemoselective reaction; | 85% |
| Conditions | Yield |
|---|---|
| With sodium methylate In methanol at 60℃; under 2250.23 Torr; for 4h; Autoclave; Inert atmosphere; | 83% |
| Conditions | Yield |
|---|---|
| With dicyclohexyl(2',4',6'-triisopropyl-5-methoxy-3,4,6-trimethyl-[1,1'-biphenyl]-2-yl)phosphine; C50H70NO4PPdS; C50H70NO4PPdS; dicyclohexyl(2',4',6'-triisopropyl-4-methoxy-3,5,6-trimethyl-[1,1'-biphenyl]-2-yl)phosphine; ammonia; sodium t-butanolate In 1,4-dioxane at 60℃; for 24h; Inert atmosphere; | 82% |
| Stage #1: 1-bromo-4-(trifluoromethoxy)benzene With magnesium In tetrahydrofuran Inert atmosphere; Stage #2: With C10H17NO In tetrahydrofuran; toluene at -20℃; for 2h; Inert atmosphere; Stage #3: With ammonium chloride In tetrahydrofuran; water; toluene Inert atmosphere; | 62% |
| Stage #1: 1-bromo-4-(trifluoromethoxy)benzene With magnesium; ethylene dibromide In tetrahydrofuran Inert atmosphere; Stage #2: With C10H17NO In tetrahydrofuran; toluene at -20℃; for 2h; Inert atmosphere; | 62% |
- 41419-59-4
N-methyl-4-(trifluoromethoxy)aniline
- 461-82-5
4-(trifluoromethoxy)aniline
| Conditions | Yield |
|---|---|
| With piperidine; dichloro(dimethylglyoxime)(dimethylglyoximato)cobalt(III); (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate In acetonitrile at -78℃; for 24h; Reagent/catalyst; Sealed tube; Inert atmosphere; Irradiation; | 73% |
- 82050-00-8
N-2-propynyl-4-(trifluoromethoxy)benzenamine
- 461-82-5
4-(trifluoromethoxy)aniline
| Conditions | Yield |
|---|---|
| With palladium on activated charcoal; ethanolamine In water at 80℃; Inert atmosphere; | 61% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide; bromine |
- 36823-89-9
4-(Trichloromethoxy)benzoyl chloride
- 461-82-5
4-(trifluoromethoxy)aniline
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: SbCl5; SbF3 2: aqueous NH3 3: bromine; aqueous KOH View Scheme |
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Specification
4-(Trifluoromethoxy)aniline, its cas register number is 461-82-5. It also can be called ALPHA,ALPHA,ALPHA-TRIFLUORO-P-ANISIDINE; AKOS B016000; 4-(TRIFLUOROMETHOXY)ANILINE; 4-TRIFLUOROMETHOXY-PHENYLAMINE; TIMTEC-BB SBB001667; 4-Trifluoroethoxyaniline; 4-trifluoromethoxyaniune; p-Trifluoromethoxyaniline. It belongs to the Product Categories of Trifluoroanisole series; Trifluoromethoxybenzene Series; Anilines, Aromatic Amines and Nitro Compounds; Amines; Phenyls & Phenyl-Het; Phenyls & Phenyl-Het; Pharmaceutical Intermediate; Building Blocks; C7; Chemical Synthesis; Nitrogen Compounds; Organic Building Blocks. 4-(Trifluoromethoxy)aniline is a clear yellow liquid. It is used to synthesize medicine which containing FLUORINE, and also synthesize pesticide intermediates.
Physical properties about 4-(Trifluoromethoxy)aniline are: (1)ACD/LogP: 1.979; (2)ACD/LogD (pH 5.5): 1.97; (3)ACD/LogD (pH 7.4): 1.98; (4)ACD/BCF (pH 5.5): 18.48; (5)ACD/BCF (pH 7.4): 18.80; (6)ACD/KOC (pH 5.5): 279.33; (7)ACD/KOC (pH 7.4): 284.19; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.481 ; (12)Molar Refractivity: 37.624 cm3; (13)Molar Volume: 132.107 cm3; (14)Polarizability: 14.916 10-24cm3; (15)Surface Tension: 31.6709995269775 dyne/cm; (16)Density: 1.341 g/cm3; (17)Flash Point: 80.556 °C; (18)Enthalpy of Vaporization: 42.858 kJ/mol; (19)Boiling Point: 192.383 °C at 760 mmHg; (20)Vapour Pressure: 0.490000009536743 mmHg at 25°C
When you are using this chemical, please be cautious about it as the following:
1. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
2. Wear suitable protective clothing, gloves and eye/face protection;
3. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
4. Wear suitable protective clothing;
You can still convert the following datas into molecular structure:
(1)InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2;
(2)InChIKey=XUJFOSLZQITUOI-UHFFFAOYSA-N;
(3)SmilesNc1ccc(OC(F)(F)F)cc1;