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Cas Database |
| Name |
3-Aminobenzotrifluoride |
EINECS | 202-643-4 |
| CAS No. | 98-16-8 | Density | 1.286 g/cm3 |
| PSA | 26.02000 | LogP | 2.86880 |
| Solubility | 5 g/L (20 ºC) | Melting Point |
5 °C |
| Formula | C7H6F3N | Boiling Point | 187 °C at 760 mmHg |
| Molecular Weight | 161.127 | Flash Point | 85 °C |
| Transport Information | UN 2948 6.1/PG 2 | Appearance | Clear light yellow liquid |
| Safety | 26-36-45-36/37/39-28A | Risk Codes | 36/37/38-33-23-21/22-26-24-22-20/21/22 |
| Molecular Structure |
|
Hazard Symbols |
 Xi, T, T+, Xn
|
| Synonyms |
3-(Trifluoromethyl) aniline;Benzenamine, 3- (trifluoromethyl)-;1/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H;1-Amino-3-(trifluoromethyl)benzene;m-Amino-alpha,alpha,alpha-trifluorotoluene;3-(Trifluoromethyl)benzenamine;4-12-00-01843 (Beilstein Handbook Reference);Toluene, 3-amino-alpha,alpha,alpha-trifluoro-;2-propylpiperidine HCl;m-Chlorotrifluoromethylbenzene;Toluene, 3-amino-.alpha.,.alpha.,.alpha.-trifluoro-,;m-(Trifluoromethyl)aniline;m-Aminobenzal fluoride;alpha,alpha,alpha-Trifluoro-m-toluidine; |
Article Data | 96 |
3-Aminobenzotrifluoride Synthetic route
Conditions
| Conditions | Yield |
|---|---|
| With hydrogenchloride; ammonium chloride; zinc In ethanol at 15 - 20℃; for 0.166667h; Irradiation; | 100% |
| With hydrogen; nickel In methanol at 100 - 115℃; under 18751.9 - 30003 Torr; for 6h; Large scale; | 99.9% |
| With hydrazine hydrate In ethanol for 2.5h; Reflux; | 98.4% |
Conditions
| Conditions | Yield |
|---|---|
| With copper(I) oxide; ammonium hydroxide; C17H14N2O3; potassium hydroxide In ethanol at 60℃; for 24h; Schlenk technique; Inert atmosphere; | 96% |
| With ammonium hydroxide; caesium carbonate In water for 1.5h; Reflux; Green chemistry; | 90% |
| With ammonium hydroxide; caesium carbonate In acetonitrile for 2h; Reflux; Green chemistry; | 90% |
| With ammonium hydroxide; potassium phosphate; copper(II) ferrite at 100℃; for 12h; Sealed tube; chemoselective reaction; | 60% |
Conditions
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; L-2-O-methyl-chiro-inositol; copper(II) acetate monohydrate In 1-methyl-pyrrolidin-2-one at 110℃; for 12h; | 95% |
| With ammonium hydroxide; copper(l) iodide; potassium carbonate; 4R-4-hydroxyproline In dimethyl sulfoxide at 50℃; for 24h; | 90% |
- 199188-30-2
3-(trifluoromethyl)phenyl trifluoromethanesulfonate
- 98-16-8
3-trifluoromethylaniline
Conditions
| Conditions | Yield |
|---|---|
| Stage #1: 3-(trifluoromethyl)phenyl trifluoromethanesulfonate With bis(bis(trimethylsilyl)amido)zinc(II); tri-tert-butyl phosphine; tetrabutylammomium bromide; bis(dibenzylideneacetone)-palladium(0) In tetrahydrofuran at 50℃; for 6h; Stage #2: With hydrogenchloride In tetrahydrofuran; diethyl ether | 91% |
Conditions
| Conditions | Yield |
|---|---|
| With potassium carbonate; ammonium hydroxide In methanol at 60℃; for 21h; | 84% |
| With N-Bromosuccinimide; CYANAMID; bis-[(trifluoroacetoxy)iodo]benzene In acetonitrile at 20℃; for 1h; chemoselective reaction; | 71% |
| With N-Bromosuccinimide; N-methoxylamine hydrochloride; bis-[(trifluoroacetoxy)iodo]benzene In acetonitrile at 20℃; | 66% |
Conditions
| 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 80℃; for 24h; Inert atmosphere; | 81% |
Conditions
| Conditions | Yield |
|---|---|
| With ammonium bifluoride; aHF In dichloromethane 1.) 68-95 degC, 90-160 psig, 2.) 68-101 degC, 90-118 psig, 3.) 103-117 degC, 190-220 psig; | 75% |
Conditions
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; hydrogen In methanol | 71% |
- 13712-75-9, 165618-44-0
3-methyl-2,4-diphenyloxazolium-5-olate
- 104143-76-2
4-[5-Methylene-3-(3-trifluoromethyl-phenyl)-4,5-dihydro-3H-[1,2,3]triazol-4-yl]-morpholine
A
- 34660-89-4
N-benzoyl-N-methylphenylglycine morpholide
B
- 98-16-8
3-trifluoromethylaniline
Conditions
| Conditions | Yield |
|---|---|
| In acetonitrile for 0.5h; Ambient temperature; Further byproducts given; | A n/a B n/a C 65% D 10% |
...Expand
Conditions
| Conditions | Yield |
|---|---|
| Stage #1: 3-Trifluoromethylphenol With Nonafluorobutanesulfonyl fluoride; tris(trimethylsilyl)amine; potassium hexamethylsilazane In tetrahydrofuran at 60℃; for 5h; Schlenk technique; Inert atmosphere; Stage #2: With hydrogenchloride In water at 20℃; for 0.0833333h; pH=3 - 4; | 57% |
| Multi-step reaction with 2 steps 1.1: 86 percent / K3PO4 / toluene; H2O / 0 - 20 °C 2.1: P(t-Bu)3; Zn[N(SiMe3)2]2; Bu4NBr / Pd(dba)2 / tetrahydrofuran / 6 h / 50 °C 2.2: 91 percent / aq. HCl / tetrahydrofuran; diethyl ether View Scheme |
3-Aminobenzotrifluoride Chemical Properties
Molecular formula: C7H6F3N
Molecular Weight:161.12
vapor pressure: 0.3 mm Hg ( 20 °C)
refractive index :n20/D 1.480(lit.)
m-AMINOBENZAL FLUORIDE,It is often Clear light yellow liquid, Soluble in water:5 g/L (20 oC),mp is about 5 °C ,bp : 187 °C(lit.);density:1.303 Fp :185 °F.
Molecular Weight:161.12
vapor pressure: 0.3 mm Hg ( 20 °C)
refractive index :n20/D 1.480(lit.)
m-AMINOBENZAL FLUORIDE,It is often Clear light yellow liquid, Soluble in water:5 g/L (20 oC),mp is about 5 °C ,bp : 187 °C(lit.);density:1.303 Fp :185 °F.
3-Aminobenzotrifluoride Uses
Main useage of m-AMINOBENZAL FLUORIDE :fluometuron,fluorochloridone.
3-Aminobenzotrifluoride Toxicity Data With Reference
| 1. | orl-rat LD50:480 mg/kg | 85GMAT Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow.: USSR, Centre of International Projects, GKNT,1982,20. | ||
| 2. | unr-rat LD50:480 g/kg | TPKVAL Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Sciences. 14 (1975),118. | ||
| 3. | orl-rbt LD50:615 mg/kg | 85GMAT Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow.: USSR, Centre of International Projects, GKNT,1982,20. | ||
| 4. | unk-rat LD50:480 mg/kg | TPKVAL Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Sciences. 14 (1975),118. | ||
| 5. | ihl-rat LC50:440 mg/m3/4H | TPKVAL Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Sciences. 10 (1968),131. | ||
| 6. | orl-mus LD50:220 mg/kg | TPKVAL Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Sciences. 10 (1968),131. | ||
| 7. | ihl-mus LC50:690 mg/m3/2H | TPKVAL Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Sciences. 10 (1968),131. | ||
| 8. | ipr-mus LD50:50 mg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD277-689 . |
3-Aminobenzotrifluoride Consensus Reports
EPA Extremely Hazardous Substances List. Reported in EPA TSCA Inventory.
3-Aminobenzotrifluoride Safety Profile
Poison by inhalation, ingestion, and intraperitoneal routes. May be moderately toxic by other routes. See also AMINES and FLUORIDES. When heated to decomposition it emits very toxic fumes of F− and NOx.
m-AMINOBENZAL FLUORIDE'Hazard Codes :
Xi, Xn 
T,T+,
m-AMINOBENZAL FLUORIDE's Risk Statements :
36/37/38:Irritating to eyes, respiratory system and skin
23:Toxic by inhalation
33:Danger of cumulative effects
21/22:Harmful in contact with skin and if swallowed
20/21/22:Harmful by inhalation, in contact with skin and if swallowed
m-AMINOBENZAL FLUORIDE's Safety Statements : 26-36-45-36/37/39-28A
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
RIDADR: UN 2948 6.1/PG 2
m-AMINOBENZAL FLUORIDE'Hazard Codes :
Xi, Xn T,T+, m-AMINOBENZAL FLUORIDE's Risk Statements :
36/37/38:Irritating to eyes, respiratory system and skin
23:Toxic by inhalation
33:Danger of cumulative effects
21/22:Harmful in contact with skin and if swallowed
20/21/22:Harmful by inhalation, in contact with skin and if swallowed
m-AMINOBENZAL FLUORIDE's Safety Statements : 26-36-45-36/37/39-28A
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
RIDADR: UN 2948 6.1/PG 2
3-Aminobenzotrifluoride Standards and Recommendations
DOT Classification: 6.1; Label: Poison
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