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| CAS No.: | 88-17-5 |
|---|---|
| Name: | 2-Aminobenzotrifluoride |
| Article Data: | 59 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H6F3N |
| Molecular Weight: | 161.127 |
| Synonyms: | 2-Aminotrifluorotoluene;2-Aminobenzotrifluoroide;O-Trifluoromethyl Aniline;Benzenamine, 2- (trifluoromethyl)-;alpha,alpha,alpha-Trifluoro-o-toluidine;2-(Trifluoromethyl)aniline;o-Toluidine, alpha,alpha,alpha-trifluoro- (8CI);2,4-Dichlorotrifluoromethylbenzene;.alpha.,.alpha.,.alpha.-Trifluoro-o-toluidine;o-Aminobenzotrifluoride;o-Trifluoromethylaniline;2-Trifluoromethylaniline;o-(Trifluoromethyl)aniline;Benzenamine, 2-(trifluoromethyl)-;2-Aminotrifluoromethylbenzene;2/o-Aminobenzotrifluoride;2-Trifluoromethyl aniline;α,α,α-trifluoro-o-toluidine;2-(trifluoromethyl)-Benzenamine; |
| EINECS: | 201-806-7 |
| Density: | 1.286 g/cm3 |
| Melting Point: | 34 °C(lit.) |
| Boiling Point: | 174.8 °C at 760 mmHg |
| Flash Point: | 55 °C |
| Solubility: | 4 g/L (20 °C) in water |
| Appearance: | clear colorless to light amber liquid |
| Hazard Symbols: |
 T,  Xi,  Xn,  F
|
| Risk Codes: | 10-23/24/25-33-36/37/38-22-20/21/22 |
| Safety: | 36/37/39-45-37/39-26-16-36 |
| Transport Information: | UN 2942 6.1/PG 3 |
| PSA: | 26.02000 |
| LogP: | 2.86880 |
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| Conditions | Yield |
|---|---|
| With thionyl chloride In methanol at 75℃; for 3h; | 94% |
| Conditions | Yield |
|---|---|
| With 1-acetoxy-1,2-benziodoxol-3-one; potassium acetate In acetonitrile at 80℃; for 13h; Reagent/catalyst; Solvent; Temperature; Time; | 89% |
| Conditions | Yield |
|---|---|
| With 1,3-dimethyl-2-imidazolidinone; sodium trimethylsilanethiolate at 185℃; for 24h; | 87% |
| With sodium hydrogensulfide; sodium hydrogencarbonate In methanol; water for 0.5h; Heating; | 68% |
| In water at 31 - 35℃; for 48h; reduction with baker's yeast (Saccharomyces cerevisiae); | 66% |
- 88-17-5
2-(trifluoromethyl)benzenamine
| Conditions | Yield |
|---|---|
| With hydrogenchloride In ethanol | 85% |
| With hydrogenchloride In ethanol at 100℃; for 12h; | 1.13 g |
| With hydrogenchloride In ethanol Reflux; |
- 81290-20-2
(trifluoromethyl)trimethylsilane
- 615-36-1
2-bromoaniline
- 88-17-5
2-(trifluoromethyl)benzenamine
| Conditions | Yield |
|---|---|
| With bis[chloro(1,2,3-trihapto-allylbenzene)palladium(II)]; dicyclohexyl-(2′,4′,6′-triisopropyl-3,6-dimethoxy-[1,1′-biphenyl]-2-yl)phosphine; sodium dodecyl-sulfate; cesium fluoride In toluene at 110℃; for 12h; Inert atmosphere; | 70% |
- 887144-94-7
Togni's reagent II
- 62-53-3
aniline
A
- 455-14-1
4-trifluoromethylphenylamine
B
- 88-17-5
2-(trifluoromethyl)benzenamine
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetonitrile at 75℃; for 6h; Schlenk technique; Inert atmosphere; | A 20% B 66% |
| With potassium carbonate; nickel(II) hydroxide In dimethyl sulfoxide at 35℃; for 2h; Reagent/catalyst; Solvent; Temperature; Overall yield = 89 %; | A 20% B 61% |
| With potassium carbonate; nickel(II) hydroxide In dimethyl sulfoxide at 35℃; for 2h; Reagent/catalyst; Solvent; Inert atmosphere; | A 20% B 49% |
- 2314-97-8
iodotrifluoromethane
- 62-53-3
aniline
A
- 455-14-1
4-trifluoromethylphenylamine
B
- 88-17-5
2-(trifluoromethyl)benzenamine
| Conditions | Yield |
|---|---|
| With fac-tris(2-phenylpyridinato-N,C2')iridium(III); potassium carbonate In 1,2-dichloro-ethane at 20℃; for 24h; Inert atmosphere; Schlenk technique; Irradiation; regioselective reaction; | A 34% B 54% |
| With sulfuric acid; dihydrogen peroxide; iron(II) sulfate; dimethyl sulfoxide In water at 40 - 50℃; for 0.333333h; | A 7.2 %Spectr. B 8.5 %Spectr. |
| With dihydrogen peroxide; iron(II) sulfate In water; dimethyl sulfoxide | A 13 %Spectr. B 22 %Spectr. |
- 1548-68-1
1-azido-2-(trifluoromethyl)benzene
A
- 90701-87-4
2-methoxy-3-trifluoromethyl-3H-azepine
B
- 88-17-5
2-(trifluoromethyl)benzenamine
| Conditions | Yield |
|---|---|
| In tetrahydrofuran; methanol for 15h; Irradiation; | A 49% B 5% |
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at 30℃; for 3h; Inert atmosphere; | A 23% B 44% |
- 98-56-6
4-chlorobenzotrifluoride
- 62-53-3
aniline
A
- 98-16-8
3-trifluoromethylaniline
B
- 88-17-5
2-(trifluoromethyl)benzenamine
| Conditions | Yield |
|---|---|
| With 2,3,7,8-tetrafluoro-S-(trifluoromethyl)dibenzothiophenium trifluoromethanesulfonate In N,N-dimethyl-formamide at 30℃; for 3h; Reagent/catalyst; Inert atmosphere; | A 23% B 44% |
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Specification
1. Introduction of 2-Aminobenzotrifluoride
With the CAS registry number 88-17-5, 2-Aminobenzotrifluoride is also named as Benzenamine, 2-(trifluoromethyl)-. The IUPAC name of 2-Aminobenzotrifluoride is 2-(trifluoromethyl)aniline. The product's categories are anilines, aromatic amines and nitro compounds; aromatic halides (substituted); API intermediates. 2-Aminobenzotrifluoride is clear colorless to light amber liquid which is insoluble in water, soluble in alcohol, ether. When heated, vapors may form explosive mixtures with air: indoors, outdoors and sewers explosion hazards. Contact with metals may evolve flammable hydrogen gas. In addition, 2-Aminobenzotrifluoride can be used as an important intermediate in the production of fluorine-containing herbicides, pharmaceuticals and dye. Substance may be transported in a molten form.
2. Properties of 2-Aminobenzotrifluoride
2-Aminobenzotrifluoride can be summarized as: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.41; (4)ACD/LogD (pH 7.4): 2.41; (5)ACD/BCF (pH 5.5): 39.96; (6)ACD/BCF (pH 7.4): 39.96; (7)ACD/KOC (pH 5.5): 487.55; (8)ACD/KOC (pH 7.4): 487.57; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.478; (13)Molar Refractivity: 35.46 cm3; (14)Molar Volume: 125.2 cm3; (15)Polarizability: 14.06×10-24 cm3; (16)Surface Tension: 28.8 dyne/cm; (17)Enthalpy of Vaporization: 41.11 kJ/mol; (18)Vapour Pressure: 1.18 mmHg at 25°C; (19)Exact Mass: 161.045234; (20)MonoIsotopic Mass: 161.045234; (21)Topological Polar Surface Area: 26; (22)Heavy Atom Count: 11; (23)Complexity: 132.
3. Structure Descriptors of 2-Aminobenzotrifluoride
1. SMILES: FC(F)(F)c1ccccc1N;
2. InChI: InChI=1/C7H6F3N/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H,11H2.
4.Toxicity of 2-Aminobenzotrifluoride
LD 50 oral LD50 rat 480 mg/kg
5. Safety Information of 2-Aminobenzotrifluoride
Hazard Statement(s)
H226: Flammable liquid and vapour.
H302: Harmful if swallowed.
H318: Causes serious eye damage.
H411: Toxic to aquatic life with long lasting effects.
Precautionary Statement(s)
P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P273: Avoid release to the environment.
P280: Wear eye protection.
P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P313: Get medical advice/ attention.
Signal Word: Danger
Hazard Pictogram(s):
N;
Xi;
Xn;
F
Storage class 3: Flammable liquids
WGK: WGK 1 slightly water endangering
Disposal: 3
Relatively unreactive organic reagents should be collected in container A. If halogenated, they should be collected in container B. For solid residues use container C.
6. Other details of 2-Aminobenzotrifluoride
When you are using this chemical, please be cautious about it as the following:
It is flammable, so it should keep away from sources of ignition. And it is harmful by inhalation, in contact with skin and if swallowed. In addition, it is irritating to eyes, respiratory system and skin. . 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, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)