CAS No.2252-63-3,1-(4-Fluorophenyl)piperazine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	2252-63-3
Name:	1-(4-Fluorophenyl)piperazine
Article Data:	30

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

Synthetic route

: 110-85-0
piperazine

NaOBut: NaOBut

: 13716-12-6
tri-tert-butyl phosphine

: 460-00-4
1-Bromo-4-fluorobenzene

: 2252-63-3
1-(4-Fluorophenyl)piperazine

Conditions

Conditions	Yield
palladium diacetate In o-xylene; water	95%

...Expand

: 110-85-0
piperazine

: 352-33-0
1-Chloro-4-fluorobenzene

: 2252-63-3
1-(4-Fluorophenyl)piperazine

Conditions

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%

: 821-48-7
bis-(2-chloroethyl)amine hydrochloride

: 371-40-4
4-fluoroaniline

: 2252-63-3
1-(4-Fluorophenyl)piperazine

Conditions

Conditions	Yield
In various solvent(s) at 150℃;	87%
With toluene-4-sulfonic acid at 145℃;
With potassium iodide at 150℃; Inert atmosphere;

: 141940-39-8
tert-butyl 4-(4-fluorophenyl)piperazine-1-carboxylate

: 2252-63-3
1-(4-Fluorophenyl)piperazine

Conditions

Conditions	Yield
With trifluoroacetic acid In dichloromethane at 20℃; for 2h;	83%

: 4004-97-1
4-(4-fluorophenyl)-1-toluene-p-sulfonylpiperazine

: 2252-63-3
1-(4-Fluorophenyl)piperazine

Conditions

Conditions	Yield
With hydrogen bromide; phenol for 0.5h; Heating;	66%

: 77697-11-1
2-bromo-N(2-bromoethyl)-N-carbethoxy-ethanamine

: 371-40-4
4-fluoroaniline

: 2252-63-3
1-(4-Fluorophenyl)piperazine

Conditions

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.

: 110-85-0
piperazine

: 460-00-4
1-Bromo-4-fluorobenzene

A: 462-06-6
fluorobenzene

B: 2252-63-3
1-(4-Fluorophenyl)piperazine

C: 21598-27-6
1,4-bis-(4-fluoro-phenyl)-piperazine

Conditions

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;

...Expand

: 460-00-4
1-Bromo-4-fluorobenzene

A: 462-06-6
fluorobenzene

B: 2252-63-3
1-(4-Fluorophenyl)piperazine

C: 21598-27-6
1,4-bis-(4-fluoro-phenyl)-piperazine

Conditions

Conditions	Yield
With piperazine; sodium t-butanolate; palladium diacetate; tri-tert-butyl phosphine In o-xylene at 120℃; Yield given. Yields of byproduct given;

...Expand

: 110-85-0
piperazine

: 460-00-4
1-Bromo-4-fluorobenzene

: 2252-63-3
1-(4-Fluorophenyl)piperazine

Conditions

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;

VersabeadsTM VO400-bound bis(chloroethyl)amine: VersabeadsTM VO400-bound bis(chloroethyl)amine

: 371-40-4
4-fluoroaniline

: 2252-63-3
1-(4-Fluorophenyl)piperazine

Conditions

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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Specification

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