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CAS No.: | 2252-63-3 |
---|---|
Name: | 1-(4-Fluorophenyl)piperazine |
Article Data: | 30 |
Molecular Structure: | |
Formula: | C10H13FN2 |
Molecular Weight: | 180.225 |
Synonyms: | Piperazine,1-(p-fluorophenyl)- (6CI,7CI,8CI);1-(p-Fluorophenyl)piperazine;N-(4-Fluorophenyl)piperazine;N-(p-Fluorophenyl)piperazine;p-Fluorophenylpiperazine; |
EINECS: | 218-846-6 |
Density: | 1.112 g/cm3 |
Melting Point: | 30-33 °C |
Boiling Point: | 363.6 °C at 760 mmHg |
Flash Point: | 137.8 °C |
Solubility: | Insoluble in water. |
Appearance: | clear yellowish liquid after melting |
Hazard Symbols: | Xn,T,C |
Risk Codes: | 22-36/37/38 |
Safety: | 26 |
PSA: | 15.27000 |
LogP: | 1.62910 |
piperazine
tri-tert-butyl phosphine
1-Bromo-4-fluorobenzene
1-(4-Fluorophenyl)piperazine
Conditions | Yield |
---|---|
palladium diacetate In o-xylene; water | 95% |
Conditions | Yield |
---|---|
With tris-(dibenzylideneacetone)dipalladium(0); 2-dicyclohexylphosphino-2′,6′-di-i-propoxy-1,1′-biphenyl; sodium t-butanolate In 1,4-dioxane at 100℃; for 0.166667h; Temperature; | 88% |
With tris-(dibenzylideneacetone)dipalladium(0); sodium t-butanolate; ruphos In 1,4-dioxane at 100℃; for 1h; Buchwald-Hartwig Coupling; | 81.1% |
bis-(2-chloroethyl)amine hydrochloride
4-fluoroaniline
1-(4-Fluorophenyl)piperazine
Conditions | Yield |
---|---|
In various solvent(s) at 150℃; | 87% |
With toluene-4-sulfonic acid at 145℃; | |
With potassium iodide at 150℃; Inert atmosphere; |
tert-butyl 4-(4-fluorophenyl)piperazine-1-carboxylate
1-(4-Fluorophenyl)piperazine
Conditions | Yield |
---|---|
With trifluoroacetic acid In dichloromethane at 20℃; for 2h; | 83% |
Conditions | Yield |
---|---|
With hydrogen bromide; phenol for 0.5h; Heating; | 66% |
2-bromo-N(2-bromoethyl)-N-carbethoxy-ethanamine
4-fluoroaniline
1-(4-Fluorophenyl)piperazine
Conditions | Yield |
---|---|
With methanol; basic alumina (Waters Sep-Pak cartridge 51820) at 150℃; for 0.666667h; | 75 % Chromat. |
With methanol; aluminum oxide at 150℃; for 0.666667h; Product distribution; reaction of aniline derivatives with bis(2-bromoethyl)-N-(ethoxycarbonyl)amine on solid support; | 75 % Chromat. |
piperazine
1-Bromo-4-fluorobenzene
A
fluorobenzene
B
1-(4-Fluorophenyl)piperazine
C
1,4-bis-(4-fluoro-phenyl)-piperazine
Conditions | Yield |
---|---|
With sodium t-butanolate; palladium bis(dibenzylideneacetone)palladium(0); tri-tert-butyl phosphine In o-xylene at 120℃; Yield given. Yields of byproduct given; |
1-Bromo-4-fluorobenzene
A
fluorobenzene
B
1-(4-Fluorophenyl)piperazine
C
1,4-bis-(4-fluoro-phenyl)-piperazine
Conditions | Yield |
---|---|
With piperazine; sodium t-butanolate; palladium diacetate; tri-tert-butyl phosphine In o-xylene at 120℃; Yield given. Yields of byproduct given; |
Conditions | Yield |
---|---|
With dichlorobis(tri-O-tolylphosphine)palladium; sodium t-butanolate In toluene Heating; | |
Buchwald-Hartwig amination; | |
With palladium diacetate; Tri(p-tolyl)phosphine; sodium t-butanolate In toluene at 110℃; | |
Stage #1: piperazine With palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate In toluene at 20℃; for 0.25h; Buchwald-Hartwig Coupling; Inert atmosphere; Stage #2: 1-Bromo-4-fluorobenzene In toluene for 20h; Buchwald-Hartwig Coupling; Inert atmosphere; Reflux; |
Conditions | Yield |
---|---|
Stage #1: VersabeadsTM VO400-bound bis(chloroethyl)amine; 4-fluoroaniline With pyridine; potassium iodide at 100℃; for 66h; Stage #2: With potassium tert-butylate In 1,2-dimethoxyethane for 3h; Heating; |
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The 4-Fluoro-phenylpiperazine, with the CAS registry number 2252-63-3 and EINECS registry number 218-846-6, has the systematic name of 1-(4-fluorophenyl)piperazine. It is a kind of clear yellowish liquid after melting, and belongs to the following product categories: Nitrogen cyclic compounds; Piperidines, Piperidones, Piperazines; Piperaizine; API intermediates; Building Blocks; Heterocyclic Building Blocks. And the molecular formula of the chemical is C10H13FN2. What's more, it is always used as a catalyst and intermediate.
The physical properties of 4-Fluoro-phenylpiperazine are as followings: (1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.6; (4)ACD/LogD (pH 7.4): -0.02; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 6.44; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 6.48 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 49.79 cm3; (15)Molar Volume: 161.9 cm3; (16)Polarizability: 19.74×10-24cm3; (17)Surface Tension: 35.8 dyne/cm; (18)Density: 1.112 g/cm3; (19)Flash Point: 137.8 °C; (20)Enthalpy of Vaporization: 60.97 kJ/mol; (21)Boiling Point: 363.6 °C at 760 mmHg; (22)Vapour Pressure: 1.78E-05 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.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)N2CCNCC2
(2)InChI: InChI=1/C10H13FN2/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2
(3)InChIKey: AVJKDKWRVSSJPK-UHFFFAOYAS