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CAS No.: | 40161-55-5 |
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Name: | 2-Bromo-5-fluorobenzotrifluoride |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C7H3BrF4 |
Molecular Weight: | 242.998 |
Synonyms: | 5-Fluoro-2-bromobenzoTrifluoride;1-Bromo-2-(trifluoromethyl)-4-fluorobenzene;4-Fluoro-2-trifluoromethyl-phenylboronic acid; |
Density: | 1.695 g/cm3 |
Boiling Point: | 160.4 °C at 760 mmHg |
Flash Point: | 65.4 °C |
Hazard Symbols: | Xi, Xn |
Risk Codes: | 36/37/38-20/21/22 |
Safety: | 26-36/37/39-37-36 |
PSA: | 0.00000 |
LogP: | 3.60700 |
o-trifluoromethylphenyl bromide
1-bromo-4-fluoro-2-(trifluoromethyl)benzene
Conditions | Yield |
---|---|
With potassium fluoride; potassium tetrafluorocobaltate In dimethyl sulfoxide for 5h; Reflux; | 96.7% |
Multi-step reaction with 3 steps 1.1: nitric acid; sulfuric acid / 50 - 60 °C 2.1: piperazine; hydrogen / methanol / 80 - 90 °C / 6000.6 - 7500.75 Torr 3.1: hydrogen fluoride; potassium fluoride; sodium nitrite / 0.5 h / -10 - 5 °C 3.2: 60 °C View Scheme |
3-fluoro-trifluoromethylbenzene
1-bromo-4-fluoro-2-(trifluoromethyl)benzene
Conditions | Yield |
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With ferric(III) bromide; sulfuric acid; tetrabutylammomium bromide; bromine; lithium bromide at 20 - 25℃; for 8h; Temperature; | 93.09% |
With N-Bromosuccinimide; sulfuric acid; tetrabutylammomium bromide; bromine; ammonium bromide at 20℃; under 760.051 Torr; | 92.3% |
4-bromo-3-(trifluoromethyl)aniline
1-bromo-4-fluoro-2-(trifluoromethyl)benzene
Conditions | Yield |
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Stage #1: 4-bromo-3-(trifluoromethyl)aniline With potassium fluoride; hydrogen fluoride; sodium nitrite at -10 - 5℃; for 0.5h; Stage #2: at 60℃; | 86.8% |
Stage #1: 4-bromo-3-(trifluoromethyl)aniline With hydrogenchloride In water at 25℃; for 3h; Stage #2: With sodium nitrite In water at 0℃; Concentration; Reagent/catalyst; Solvent; Temperature; Further stages; | 82% |
With hydrogen fluoride; sodium nitrite at -10 - 125℃; for 1.5h; Autoclave; | 80% |
N-acetyl-3-trifluoromethylbenzenamine
1-bromo-4-fluoro-2-(trifluoromethyl)benzene
Conditions | Yield |
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Multi-step reaction with 3 steps 1: acetic acid; hydrogen bromide; dihydrogen peroxide / 0.5 h / 25 °C / Inert atmosphere 2: hydrogenchloride / water / 90 °C 3: sodium nitrite; hydrogen fluoride / 1.5 h / -10 - 125 °C / Autoclave View Scheme | |
Multi-step reaction with 3 steps 1.1: sodium chlorate; acetic acid; iron; bromine / water / 11 h / 65 °C 2.1: sodium hydroxide / methanol / 5 h / 90 °C 3.1: hydrogenchloride / water / 3 h / 25 °C 3.2: 0 °C View Scheme |
N-(4-bromo-3-trifluoromethylphenyl)acetamide
1-bromo-4-fluoro-2-(trifluoromethyl)benzene
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: hydrogenchloride / water / 90 °C 2: sodium nitrite; hydrogen fluoride / 1.5 h / -10 - 125 °C / Autoclave View Scheme |
3-trifluoromethylaniline
1-bromo-4-fluoro-2-(trifluoromethyl)benzene
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1.1: tetrahydrofuran / 1 h / 60 °C 2.1: sodium chlorate; acetic acid; iron; bromine / water / 11 h / 65 °C 3.1: sodium hydroxide / methanol / 5 h / 90 °C 4.1: hydrogenchloride / water / 3 h / 25 °C 4.2: 0 °C View Scheme |
2-(trifluoromethyl)benzenamine
1-bromo-4-fluoro-2-(trifluoromethyl)benzene
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1.1: hydrogen bromide; sodium nitrite / water / 0.33 h / 0 - 5 °C 1.2: 0.33 h / 20 °C 2.1: nitric acid; sulfuric acid / 50 - 60 °C 3.1: piperazine; hydrogen / methanol / 80 - 90 °C / 6000.6 - 7500.75 Torr 4.1: hydrogen fluoride; potassium fluoride; sodium nitrite / 0.5 h / -10 - 5 °C 4.2: 60 °C View Scheme |
1-bromo-4-fluoro-2-(trifluoromethyl)benzene
(2R)-methylpiperazine
(3R)-1-(4-fluoro-2-(trifluoromethyl)phenyl)-3-methylpiperazine
Conditions | Yield |
---|---|
With 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate In toluene Buchwald amination; regioselective reaction; | 100% |
With tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate In toluene at 100℃; for 5h; Inert atmosphere; | 99% |
With sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In toluene at 105℃; for 3.5h; Inert atmosphere; | 98% |
With tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate In toluene at 100℃; for 5h; Buchwald amination; | 73% |
With sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In toluene at 100 - 110℃; for 3 - 5h; Product distribution / selectivity; | 33.6% |
1-bromo-4-fluoro-2-(trifluoromethyl)benzene
1-t-Butoxycarbonylpiperazine
tert-butyl 4-(4-fluoro-2-(trifluoromethyl)phenyl)piperazine-1-carboxylate
Conditions | Yield |
---|---|
With sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In toluene at 110℃; for 0.5h; Microwave irradiation; | 100% |
With tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate In toluene at 110℃; for 0.5h; Buchwald amination; Microwave irradiation; | 100% |
With tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate In toluene at 100℃; for 16h; Inert atmosphere; | 83% |
1-bromo-4-fluoro-2-(trifluoromethyl)benzene
isobutyryl chloride
Conditions | Yield |
---|---|
Stage #1: 1-bromo-4-fluoro-2-(trifluoromethyl)benzene With isopropylmagnesium chloride In tetrahydrofuran; tert-butyl methyl ether at 20℃; for 1.5h; Inert atmosphere; Stage #2: isobutyryl chloride In tert-butyl methyl ether at 20℃; for 3h; Inert atmosphere; | 97.6% |
Stage #1: 1-bromo-4-fluoro-2-(trifluoromethyl)benzene With isopropylmagnesium chloride In tetrahydrofuran; toluene at 25 - 30℃; for 1h; Large scale; Stage #2: isobutyryl chloride With copper(l) chloride In tetrahydrofuran; toluene at 25 - 40℃; for 1.5h; Temperature; Large scale; |
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The IUPAC name of 2-Bromo-5-fluorobenzotrifluoride is 1-bromo-4-fluoro-2-(trifluoromethyl)benzene. With the CAS registry number 40161-55-5, it is also named as 4-Fluoro-2-trifluoromethyl-phenylboronic acid. The product's categories are Trifluoromethylbenzene Series; Fluorobenzene; Miscellaneous; Bromine Compounds; Fluorine Compounds; Benzotrifluoride Series; Aryl; C7; Halogenated Hydrocarbons. Besides, it is liquid, which should be stored in sealed place below 0 °C. In addition, its molecular formula is C7H3BrF4 and molecular weight is 243.00.
The other characteristics of 2-Bromo-5-fluorobenzotrifluoride can be summarized as: (1)ACD/LogP: 3.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.28; (4)ACD/LogD (pH 7.4): 3.28; (5)ACD/BCF (pH 5.5): 181.89; (6)ACD/BCF (pH 7.4): 181.89; (7)ACD/KOC (pH 5.5): 1442.71; (8)ACD/KOC (pH 7.4): 1442.71; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.455; (14)Molar Refractivity: 38.91 cm3; (15)Molar Volume: 143.3 cm3; (16)Polarizability: 15.42×10-24cm3; (17)Surface Tension: 25.4 dyne/cm; (18)Density: 1.695 g/cm3; (19)Flash Point: 65.4 °C; (20)Enthalpy of Vaporization: 38.07 kJ/mol; (21)Boiling Point: 160.4 °C at 760 mmHg; (22)Vapour Pressure: 3.1 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. It is also harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)c1cc(F)ccc1Br
(2)InChI: InChI=1/C7H3BrF4/c8-6-2-1-4(9)3-5(6)7(10,11)12/h1-3H
(3)InChIKey: AIDVAZGOACECLJ-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C7H3BrF4/c8-6-2-1-4(9)3-5(6)7(10,11)12/h1-3H
(5)Std. InChIKey: AIDVAZGOACECLJ-UHFFFAOYSA-N