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Cas Database |
| Name |
2-Amino-5-Nitrobenzotrifluoride |
EINECS | 204-443-2 |
| CAS No. | 121-01-7 | Density | 1.503 g/cm3 |
| PSA | 71.84000 | LogP | 3.30020 |
| Solubility | N/A | Melting Point |
90-93 °C |
| Formula | C7H5F3N2O2 | Boiling Point | 298 °C at 760 mmHg |
| Molecular Weight | 206.124 | Flash Point | 134 °C |
| Transport Information | N/A | Appearance | yellow to brown powder |
| Safety | 26-36/37-24/25-36 | Risk Codes | 36/37/38-20/21/22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn, Xi
|
| Synonyms |
o-Toluidine,a,a,a-trifluoro-4-nitro- (6CI,7CI,8CI);1-Amino-2-trifluoromethyl-4-nitrobenzene;2-(Trifluoromethyl)-4-nitroaniline;4-Nitro-2-(trifluoromethyl)aniline;4-Nitro-2-trifluoromethylbenzenamine;4-Nitro-2-trifluoromethylphenylamine;a,a,a-Trifluoro-4-nitro-o-toluidine; |
Article Data | 18 |
2-Amino-5-Nitrobenzotrifluoride Synthetic route
| Conditions | Yield |
|---|---|
| With potassium hydroxide; N,N-tetramethylene-thiocarbamoyl-sulphenamide In ammonia | 91% |
| With sodium ethanolate; N,N-tetramethylene-thiocarbamoyl-sulphenamide In ammonia; N,N-dimethyl-formamide for 0.583333h; | 84% |
- 1440512-30-0
C7H3F3N4O2
- 121-01-7
4-nitro-2-trifluoromethyl-aniline
| Conditions | Yield |
|---|---|
| Stage #1: C7H3F3N4O2 With 3-benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride; tert-butyl alcohol In tetrahydrofuran at 20℃; for 0.0833333h; Inert atmosphere; Stage #2: With sodium t-butanolate In tetrahydrofuran at 20℃; for 12h; Inert atmosphere; chemoselective reaction; | 84% |
| Conditions | Yield |
|---|---|
| With sodium azide; copper(ll) sulfate pentahydrate; sodium carbonate; sodium L-ascorbate; L-proline In water; dimethyl sulfoxide at 70℃; for 24h; | 72% |
| With ammonia at 140℃; | |
| With ammonia; copper(l) chloride at 120℃; | |
| With ammonia |
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide In dichloromethane; water at 0 - 15℃; | 42% |
- 88-17-5
2-(trifluoromethyl)benzenamine
A
- 121-01-7
4-nitro-2-trifluoromethyl-aniline
B
- 24821-17-8
2-Nitro-6-(trifluoromethyl)aniline
| Conditions | Yield |
|---|---|
| With 4-nitro-4-methyl-2,3,5,6-tetrabromo-2,5-cyclohexadien-1-one In trifluoroacetic acid for 3h; Ambient temperature; | A 40% B 30% |
- 98-46-4
3-trifluoromethylnitrobenzene
A
- 121-01-7
4-nitro-2-trifluoromethyl-aniline
B
- 400-98-6
4-trifluoromethyl-2-nitroaniline
| Conditions | Yield |
|---|---|
| With potassium tert-butylate; N,N-tetramethylene-thiocarbamoyl-sulphenamide In N,N-dimethyl-formamide at 20℃; for 0.333333h; | A 29% B 6% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide |
- 98-46-4
3-trifluoromethylnitrobenzene
A
- 121-01-7
4-nitro-2-trifluoromethyl-aniline
B
- 24821-17-8
2-Nitro-6-(trifluoromethyl)aniline
C
- 400-98-6
4-trifluoromethyl-2-nitroaniline
| Conditions | Yield |
|---|---|
| With O-Methylhydroxylamin; potassium tert-butylate; copper(l) chloride In N,N-dimethyl-formamide for 1h; Ambient temperature; Yield given. Yields of byproduct given. Title compound not separated from byproducts; | |
| With O-Methylhydroxylamin; copper(l) chloride In N,N-dimethyl-formamide at 20℃; for 1h; Product distribution; Further Variations:; also without CuCl; Substitution; Amination; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: H2SO4; HNO3 2: aq.-ethanolic NaOH View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: HNO3, H2SO4 2: liq. NH3 View Scheme |
2-Amino-5-Nitrobenzotrifluoride Specification
The IUPAC name of 2-Amino-5-Nitrobenzotrifluoride is 4-nitro-2-(trifluoromethyl)aniline. With the CAS registry number 121-01-7, it is also named as 4-Nitro-alpha,alpha,alpha-trifluoro-o-toluidine. The product's categories are Trifluoromethylbenzene serise; Fluorobenzene; Amines; Phenyls & Phenyl-Het; Miscellaneous. It is yellow to brown powder.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.96; (4)ACD/LogD (pH 7.4): 2.96; (5)ACD/BCF (pH 5.5): 105.3; (6)ACD/BCF (pH 7.4): 105.3; (7)ACD/KOC (pH 5.5): 975.61; (8)ACD/KOC (pH 7.4): 975.61; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.525; (13)Molar Refractivity: 42.01 cm3; (14)Molar Volume: 137 cm3; (15)Polarizability: 16.65×10-24 cm3; (16)Surface Tension: 40.5 dyne/cm; (17)Enthalpy of Vaporization: 53.79 kJ/mol; (18)Vapour Pressure: 0.00131 mmHg at 25°C; (19)Exact Mass 206.030312; (20)MonoIsotopic Mass: 206.030312; (21)Topological Polar Surface Area: 71.8; (22)Heavy Atom Count: 14; (23)Complexity: 226.
Preparation of 2-Amino-5-Nitrobenzotrifluoride: It can be obtained by 1-nitro-3-trifluoromethyl-benzene. This reaction needs reagent N,N-tetramethylenethiocarbamoyl sulfenamide and KOH and solvent liquid ammonia. The yield is 91 %.
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Uses of 2-Amino-5-Nitrobenzotrifluoride: It is used as intermediate of medicine and pesticide. And it also can react with 3-(1,1-dimethylethyl)-1-methyl-1H-pyrazole-5-carbonyl chloride to get 5-tert-butyl-2-methyl-2H-pyrazole-3-carboxylic acid (4-nitro-2-trifluoromethyl-phenyl)-amide. This reaction needs reagent pyridine and solvent CH2Cl2 at temperature of 80 °C. The yield is 68 %.
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When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin, so people should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing and gloves.
People can use the following data to convert to the molecule structure.
1. SMILES:FC(F)(F)c1cc(ccc1N)[N+]([O-])=O
2. InChI:InChI=1/C7H5F3N2O2/c8-7(9,10)5-3-4(12(13)14)1-2-6(5)11/h1-3H,11H2
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