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Cas Database |
| Name |
2-Bromo-5-(trifluoromethyl)aniline |
EINECS | 207-227-6 |
| CAS No. | 454-79-5 | Density | 1.697 g/cm3 |
| PSA | 26.02000 | LogP | 3.63130 |
| Solubility | Not miscible or difficult to mix in water. | Melting Point |
47-49 °C |
| Formula | C7H5BrF3N | Boiling Point | 243.1 °C at 760 mmHg |
| Molecular Weight | 240.023 | Flash Point | 100.8 °C |
| Transport Information | UN 3267 8/PG 2 | Appearance | clear colorless to light yellow liquid |
| Safety | 26-27-36/37/39-45-37/39 | Risk Codes | 34-36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi,  C
|
| Synonyms |
m-Toluidine,2-bromo-a,a,a-trifluoro- (8CI);2-Amino-4-trifluoromethyl-1-bromobenzene;6-Bromo-alpha,alpha,alpha-trifluoro-m-toluidine;2-Bromo-5-trifluoromethylphenylamine;3-Amino-4-bromobenzotrifluoride;4-Bromo-3-aminobenzotrifluoride;NSC 88276;Benzenamine,2-bromo-5-(trifluoromethyl)-; |
Article Data | 6 |
2-Bromo-5-(trifluoromethyl)aniline Synthetic route
| Conditions | Yield |
|---|---|
| With iron; ammonium chloride In ethanol; water for 1h; Reflux; | 58% |
| With tin(ll) chloride |
- 98-16-8
3-trifluoromethylaniline
A
- 454-79-5
2-Bromo-5-trifluoromethylaniline
B
- 393-36-2
4-bromo-3-(trifluoromethyl)aniline
| Conditions | Yield |
|---|---|
| With tetrabutylammomium bromide; copper(ll) bromide In ethanol at 45℃; regioselective reaction; | A 28% B 33% |
| With bromine; acetic acid |
| Conditions | Yield |
|---|---|
| With bromine; iron |
- 98-16-8
3-trifluoromethylaniline
A
- 454-79-5
2-Bromo-5-trifluoromethylaniline
B
- 58458-10-9
bromo-3-(trifluoromethyl)-aniline
C
- 393-36-2
4-bromo-3-(trifluoromethyl)aniline
| Conditions | Yield |
|---|---|
| With N-Bromosuccinimide In 1,4-dioxane at 20℃; | A 32 %Chromat. B 36 %Chromat. C 32 %Chromat. |
| With N-Bromosuccinimide In EtCN at 20℃; | A 8 %Chromat. B 12 %Chromat. C 80 %Chromat. |
- 454-79-5
2-Bromo-5-trifluoromethylaniline
- 541-41-3
chloroformic acid ethyl ester
- 336608-64-1
N-(2-bromo-5-trifluoromethylphenyl)carbamic acid ethyl ester
| Conditions | Yield |
|---|---|
| With pyridine In tetrahydrofuran at 20℃; for 3h; | 100% |
| With pyridine In diethyl ether; water at 20℃; for 18h; Cooling with ice; |
- 454-79-5
2-Bromo-5-trifluoromethylaniline
- 1692-25-7
3-pyridylboronic acid
- 158461-54-2
2-(pyridin-3-yl)-5-(trifluoromethyl)benzeneamine
| Conditions | Yield |
|---|---|
| With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate In 1,4-dioxane; water at 80℃; for 2.5h; Suzuki cross-coupling; Inert atmosphere; | 100% |
| With sodium carbonate; trans-bis(triphenylphosphine)palladium dichloride In 1,4-dioxane; water for 24h; Suzuki cross-coupling; Heating; | 91% |
| With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate In water; acetonitrile at 100℃; for 14h; Inert atmosphere; | 7.62 g |
| With potassium phosphate; methanesulfonic acid(2-dicyclohexylphosphino-2′,4′,6′-triisopropyl-1,1′-biphenyl)[2-(2′-amino-1,1′-biphenyl)]palladium(II) In 1,4-dioxane; water at 80℃; Inert atmosphere; |
- 454-79-5
2-Bromo-5-trifluoromethylaniline
- 140-89-6
potassium ethyl xanthogenate
- 23420-87-3
2-mercapto-5-(trifluoromethyl)benzothiazole
| Conditions | Yield |
|---|---|
| With copper(l) chloride In N,N-dimethyl-formamide at 110℃; for 6h; Inert atmosphere; Sealed tube; | 98.1% |
| In N,N-dimethyl-formamide for 4h; Heating / reflux; | 92% |
| Stage #1: 2-Bromo-5-trifluoromethylaniline; potassium ethyl xanthogenate In N,N-dimethyl-formamide at 130℃; Stage #2: With hydrogenchloride In water; N,N-dimethyl-formamide at 20℃; for 0.5h; | 91% |
- 454-79-5
2-Bromo-5-trifluoromethylaniline
- 75-36-5
acetyl chloride
- 331005-35-7
N-(2-bromo-5-(trifluoromethyl)phenyl)acetamide
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane at 0 - 20℃; for 16h; | 98% |
| With sodium hydrogencarbonate; triethylamine In dichloromethane at 0 - 20℃; for 2h; | 75.6% |
| In ethyl acetate at 85℃; | 71% |
| In ethyl acetate Heating; | |
| In dichloromethane at 20℃; for 24h; |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 20℃; for 24h; | 97% |
| In dichloromethane at 20℃; for 24h; |
- 454-79-5
2-Bromo-5-trifluoromethylaniline
- 89343-06-6
tris-iso-propylsilyl acetylene
| Conditions | Yield |
|---|---|
| With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; diisopropylamine at 100℃; Sonogashira Cross-Coupling; Inert atmosphere; | 97% |
2-Bromo-5-(trifluoromethyl)aniline Chemical Properties
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IUPAC Name: 2-Bromo-5-(trifluoromethyl)aniline
Canonical SMILES: C1=CC(=C(C=C1C(F)(F)F)N)Br
InChI: InChI=1S/C7H5BrF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2
InChIKey: PZDVFXUBTKPFSG-UHFFFAOYSA-N
Molecular Weight: 240.02051 [g/mol]
Molecular Formula: C7H5BrF3N
XLogP3: 3.1
H-Bond Donor: 1
H-Bond Acceptor: 4
EINECS: 207-227-6
Product Categories: Amines and Anilines; Halides; Aniline; Miscellaneous; Amines; C7; Nitrogen Compounds; Aniline series
Index of Refraction: 1.522
Molar Refractivity: 43.15 cm3
Molar Volume: 141.4 cm3
Surface Tension: 33.7 dyne/cm
Density: 1.697 g/cm3
Flash Point: 100.8 °C
Enthalpy of Vaporization: 48.01 kJ/mol
Boiling Point: 243.1 °C at 760 mmHg
Vapour Pressure: 0.0326 mmHg at 25 °C
Appearance: clear colorless to light yellow liquid
Melting Point of 6-Bromo-alpha,alpha,alpha-trifluoro-m-toluidine (CAS NO.454-79-5): 47-49 °C
2-Bromo-5-(trifluoromethyl)aniline Safety Profile
Hazard Codes: 
C,
Xi
Risk Statements: 34-36/37/38
R34:Causes burns.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-27-36/37/39-45-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S27:Take off immediately all contaminated clothing.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S37/39:Wear suitable gloves and eye/face protection.
RIDADR: UN 3267 8/PG 2
WGK Germany; 3
Hazard Note Irritant
HazardClass: 8
PackingGroup: III
2-Bromo-5-(trifluoromethyl)aniline Specification
6-Bromo-alpha,alpha,alpha-trifluoro-m-toluidine (CAS NO.454-79-5), its Synonyms are Benzenamine, 2-bromo-5-(trifluoromethyl)- ; 3-Amino-4-bromobenzotrifluoride ; 2-Bromo-5-(trifluoromethyl)aniline .
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