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2-Bromo-5-fluorobenzotrifluoride
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Name

2-Bromo-5-fluorobenzotrifluoride

 EINECS N/A
CAS No. 40161-55-5 Density 1.695 g/cm3
PSA 0.00000 LogP 3.60700
Solubility N/A Melting Point N/A
Formula C7H3BrF4 Boiling Point 160.4 °C at 760 mmHg
Molecular Weight 242.998 Flash Point 65.4 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39-37-36 Risk Codes 36/37/38-20/21/22
Molecular Structure Molecular Structure of 40161-55-5 (2-Bromo-5-fluorobenzotrifluoride) Hazard Symbols IrritantXi, HarmfulXn
Synonyms

5-Fluoro-2-bromobenzoTrifluoride;1-Bromo-2-(trifluoromethyl)-4-fluorobenzene;4-Fluoro-2-trifluoromethyl-phenylboronic acid;

Article Data 7

2-Bromo-5-fluorobenzotrifluoride Synthetic route

392-83-6

o-trifluoromethylphenyl bromide

40161-55-5

1-bromo-4-fluoro-2-(trifluoromethyl)benzene

Conditions
ConditionsYield
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
401-80-9

3-fluoro-trifluoromethylbenzene

40161-55-5

1-bromo-4-fluoro-2-(trifluoromethyl)benzene

Conditions
ConditionsYield
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%
393-36-2

4-bromo-3-(trifluoromethyl)aniline

40161-55-5

1-bromo-4-fluoro-2-(trifluoromethyl)benzene

Conditions
ConditionsYield
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%
351-36-0

N-acetyl-3-trifluoromethylbenzenamine

40161-55-5

1-bromo-4-fluoro-2-(trifluoromethyl)benzene

Conditions
ConditionsYield
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
41513-05-7

N-(4-bromo-3-trifluoromethylphenyl)acetamide

40161-55-5

1-bromo-4-fluoro-2-(trifluoromethyl)benzene

Conditions
ConditionsYield
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
98-16-8

3-trifluoromethylaniline

40161-55-5

1-bromo-4-fluoro-2-(trifluoromethyl)benzene

Conditions
ConditionsYield
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
88-17-5

2-(trifluoromethyl)benzenamine

40161-55-5

1-bromo-4-fluoro-2-(trifluoromethyl)benzene

Conditions
ConditionsYield
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
40161-55-5

1-bromo-4-fluoro-2-(trifluoromethyl)benzene

75336-86-6

(2R)-methylpiperazine

946399-84-4

(3R)-1-(4-fluoro-2-(trifluoromethyl)phenyl)-3-methylpiperazine

Conditions
ConditionsYield
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%
40161-55-5

1-bromo-4-fluoro-2-(trifluoromethyl)benzene

57260-71-6

1-t-Butoxycarbonylpiperazine

946399-68-4

tert-butyl 4-(4-fluoro-2-(trifluoromethyl)phenyl)piperazine-1-carboxylate

Conditions
ConditionsYield
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%
40161-55-5

1-bromo-4-fluoro-2-(trifluoromethyl)benzene

79-30-1

isobutyryl chloride

1-(4-fluoro-2-(trifluoromethyl)phenyl)-2-methylpropan-1-one

Conditions
ConditionsYield
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;

2-Bromo-5-fluorobenzotrifluoride Specification

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

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