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| Name |
5-Bromo-2-fluorobenzotrifluoride |
EINECS | N/A |
| CAS No. | 393-37-3 | Density | 1.695 g/cm3 |
| PSA | 0.00000 | LogP | 3.60700 |
| Solubility | Soluble in water 700 g/L (20°C) | Melting Point |
203 °C(Solv: hexane (110-54-3)) |
| Formula | C7H3BrF4 | Boiling Point | 162.9 °C at 760 mmHg |
| Molecular Weight | 242.998 | Flash Point | 67.4 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 23-24/25-36-26 | Risk Codes | 36/37/38-20/21/22 |
| Molecular Structure |
|
Hazard Symbols |
 Xi;  Xn
|
| Synonyms |
Toluene,5-bromo-a,a,a,2-tetrafluoro-(8CI);1-Bromo-4-fluoro-3-trifluoromethylbenzene;4-Bromo-1-fluoro-2-(trifluoromethyl)benzene;5-Bromo-2-fluoro-1-trifluoromethylbenzene; |
5-Bromo-2-fluorobenzotrifluoride Synthetic route
| Conditions | Yield |
|---|---|
| With tert.-butylnitrite; copper(ll) bromide In acetonitrile at 20℃; Cooling with ice; Inert atmosphere; | |
| With tert.-butylnitrite; copper(ll) bromide In acetonitrile at 20℃; for 2h; Inert atmosphere; Cooling with ice; | |
| With tert.-butylnitrite; copper(ll) bromide In acetonitrile at 20℃; for 2h; Cooling with ice; Inert atmosphere; | |
| With tert.-butylnitrite; copper(ll) bromide In acetonitrile at 20℃; for 2h; Inert atmosphere; Cooling with ice; | 2 g |
| Conditions | Yield |
|---|---|
| With ferric(III) bromide; sulfuric acid; tetrabutylammomium bromide; bromine; lithium bromide at 35 - 45℃; for 6h; | 93.98% |
- 393-37-3
5-bromo-2-fluorobenzotrifluoride
- 393-37-3
5-bromo-2-fluorobenzotrifluoride
- 68-12-2, 33513-42-7
N,N-dimethyl-formamide
- 1291487-26-7
5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde
| Conditions | Yield |
|---|---|
| Stage #1: 5-bromo-2-fluorobenzotrifluoride With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 1h; Inert atmosphere; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran at -78 - 20℃; Inert atmosphere; | 72% |
| Stage #1: 5-bromo-2-fluorobenzotrifluoride With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 1h; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran at -78℃; for 1h; | 71.7% |
| Stage #1: 5-bromo-2-fluorobenzotrifluoride With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 1h; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran at -78℃; for 1h; | 71.7% |
| Stage #1: 5-bromo-2-fluorobenzotrifluoride With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 1h; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran at -78℃; for 1h; | 71.7% |
| Stage #1: 5-bromo-2-fluorobenzotrifluoride With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 1h; Stage #2: N,N-dimethyl-formamide In N,N-dimethyl-formamide at -78℃; for 1h; | 71.7% |
- 40499-83-0
pyrrolidin-3-ol
- 393-37-3
5-bromo-2-fluorobenzotrifluoride
- 1198181-19-9
1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
| Conditions | Yield |
|---|---|
| With caesium carbonate; palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In toluene at 90℃; for 16h; Inert atmosphere; | 58% |
| With caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; palladium diacetate In toluene at 90℃; for 16h; Inert atmosphere; | 58% |
- 393-37-3
5-bromo-2-fluorobenzotrifluoride
- 5188-07-8
sodium thiomethoxide
- 300356-31-4
(4-bromo-2-(trifluoromethyl)phenyl)(methyl)sulfane
| Conditions | Yield |
|---|---|
| In water; N,N-dimethyl-formamide at 50℃; for 2h; | 94% |
| In water; N,N-dimethyl-formamide at 50℃; for 2h; | 94% |
| In N,N-dimethyl-formamide at 50℃; for 1h; | |
| In N,N-dimethyl-formamide at 20 - 50℃; | |
| In N,N-dimethyl-formamide at 50℃; for 1h; |
- 393-37-3
5-bromo-2-fluorobenzotrifluoride
- 57260-71-6
1-t-Butoxycarbonylpiperazine
- 1221069-81-3
4-(4-fluoro-3-trifluoromethyl-phenyl)-piperazine-1-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| With palladium diacetate; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl In toluene at 100℃; for 24h; Heating; | 100% |
- 383-63-1
ethyl trifluoroacetate,
- 393-37-3
5-bromo-2-fluorobenzotrifluoride
- 1335013-55-2
2,2,2-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
| Conditions | Yield |
|---|---|
| With n-butyllithium In tetrahydrofuran; hexane at -100 - -20℃; | 86% |
- 1032189-06-2
3-phenyl-2,2-bis(3-(trifluoromethoxy)phenyl)propan-1-amine
- 393-37-3
5-bromo-2-fluorobenzotrifluoride
- 1032187-97-5
4-fluoro-N-(3-phenyl-2,2-bis(3-(trifluoromethoxy)phenyl)propyl)-3-(trifluoromethyl)benzenamine
| Conditions | Yield |
|---|---|
| With 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium(0) In toluene at 100℃; | 32% |
- 61676-62-8
2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- 393-37-3
5-bromo-2-fluorobenzotrifluoride
| Conditions | Yield |
|---|---|
| Stage #1: 5-bromo-2-fluorobenzotrifluoride With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.5h; Inert atmosphere; Stage #2: 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane In tetrahydrofuran; hexane at 20℃; for 12h; Inert atmosphere; | 82% |
5-Bromo-2-fluorobenzotrifluoride Specification
The 5-Bromo-2-fluorobenzotrifluoride, with the CAS registry number 393-37-3, has the systematic name of 4-bromo-1-fluoro-2-(trifluoromethyl)benzene. It belongs to the following product categories: Trifluoromethylbenzene serise; Fluorobenzene; Miscellaneous; Benzotrifluoride Series; Aryl; C7; Halogenated Hydrocarbons. And the molecular formula of this chemical is C7H3BrF4.
The physical properties of 5-Bromo-2-fluorobenzotrifluoride are as followings: (1)ACD/LogP: 3.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.26; (4)ACD/LogD (pH 7.4): 3.26; (5)ACD/BCF (pH 5.5): 177.92; (6)ACD/BCF (pH 7.4): 177.92; (7)ACD/KOC (pH 5.5): 1420.11; (8)ACD/KOC (pH 7.4): 1420.11; (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: 67.4 °C; (20)Enthalpy of Vaporization: 38.31 kJ/mol; (21)Boiling Point: 162.9 °C at 760 mmHg; (22)Vapour Pressure: 2.77 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); Avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c(cc(Br)cc1)C(F)(F)F
(2)InChI: InChI=1/C7H3BrF4/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H
(3)InChIKey: AJLIJYGWAXPEOK-UHFFFAOYAK
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