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CAS No.: | 57061-71-9 |
---|---|
Name: | 1-(2-CHLOROETHYL)-4-[3-(TRIFLUOROMETHYL)PHENYL]PIPERAZINE DIHYDROCHLORIDE |
Article Data: | 16 |
Molecular Structure: | |
Formula: | C13H16ClF3N2 |
Molecular Weight: | 292.732 |
Synonyms: | 1-(2-chloroethyl)-4-[3-(trifluoromethyl)phenyl]piperazine dihydrochloride; 1-(2-chloroethyl)-4-[3-(trifluoromethyl)phenyl]piperazine,dihydrochloride |
EINECS: | 1533716-785-6 |
Density: | 1.244 g/cm3 |
Boiling Point: | 352.6 °C at 760 mmHg |
Flash Point: | 167.1 °C |
PSA: | 6.48000 |
LogP: | 4.67310 |
N-2-hydroxyethyl-N'-(3-trifluoromethylphenyl)-piperazine
1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane
Conditions | Yield |
---|---|
With thionyl chloride In dichloromethane for 2h; Reagent/catalyst; Solvent; Cooling with ice; Reflux; | 96% |
With thionyl chloride In 1,2-dichloro-ethane at 20 - 80℃; for 4h; Temperature; Large scale; | 88% |
1-Bromo-2-chloroethane
1-(3-Trifluoromethylphenyl)piperazine
1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane
Conditions | Yield |
---|---|
With sodium hydroxide In acetone at 20℃; for 48h; | 79% |
With sodium carbonate In N,N-dimethyl-formamide for 22h; Ambient temperature; | |
Stage #1: 1-(3-Trifluoromethylphenyl)piperazine With sodium hydroxide In dimethyl sulfoxide for 0.166667h; Stage #2: 1-Bromo-2-chloroethane In dimethyl sulfoxide for 24h; |
1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride In tetrahydrofuran; diethyl ether at 40℃; for 0.5h; | 60% |
3-trifluoromethylaniline
tris-(2-chloroethyl)amine hydrochloride
1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane
Conditions | Yield |
---|---|
With potassium carbonate In butan-1-ol at 115 - 120℃; for 22h; Time; | 52.8% |
tris-(2-chloro-ethyl)-amine
3-trifluoromethylaniline
1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane
Conditions | Yield |
---|---|
With potassium carbonate In butan-1-ol at 115 - 120℃; for 24h; | 45.9% |
1-Bromo-2-chloroethane
1-(3-Trifluoromethylphenyl)piperazine
A
1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane
B
4,4'-bis-(3-trifluoromethyl-phenyl)-1,1'-ethane-1,2-diyl-bis-piperazine
Conditions | Yield |
---|---|
In toluene for 6h; Alkylation; Heating; |
1-Bromo-2-chloroethane
1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane
Conditions | Yield |
---|---|
With triethylamine In hexane; dichloromethane | |
With triethylamine In hexane; dichloromethane | |
With triethylamine In dichloromethane for 9h; Heating / reflux; | |
With triethylamine In hexane; dichloromethane |
1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: sodium hydroxide / acetone / 4 h / 20 - 60 °C / Large scale 2: thionyl chloride / 1,2-dichloro-ethane / 4 h / 20 - 80 °C / Large scale View Scheme |
4H-pyrido[3,2-b][1,4]oxazin-3-one
1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane
Conditions | Yield |
---|---|
With sodium ethanolate In N,N-dimethyl-formamide for 2h; Heating; | 92% |
1,3-dihydro-1-(1-methylethenyl)-2H-benzimidazol-2-one
1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane
BIMT 17 hydrochloride
Conditions | Yield |
---|---|
Stage #1: 1,3-dihydro-1-(1-methylethenyl)-2H-benzimidazol-2-one; 1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane With potassium carbonate In dimethyl sulfoxide at 58℃; for 8h; Large scale; Stage #2: With hydrogenchloride In ethanol; water at 65℃; for 2h; Temperature; Large scale; | 77% |
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The chemical with CAS registry number of 57061-71-9 is known as Piperazine,1-(2-chloroethyl)-4-[3-(trifluoromethyl)phenyl]-. The systematic name is 1-(2-Chloroethyl)-4-[3-(trifluoromethyl)phenyl]piperazine. In addition, the formula is C13H16ClF3N2 and the molecular weight is 292.73.
Physical properties about Piperazine,1-(2-chloroethyl)-4-[3-(trifluoromethyl)phenyl]- are: (1)ACD/LogP: 3.72; (2)ACD/LogD (pH 5.5): 3.41; (3)ACD/LogD (pH 7.4): 3.72; (4)ACD/BCF (pH 5.5): 193.39; (5)ACD/BCF (pH 7.4): 391.78; (6)ACD/KOC (pH 5.5): 1228.75; (7)ACD/KOC (pH 7.4): 2489.28; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.499; (11)Molar Refractivity: 69.17 cm3; (12)Molar Volume: 235.2 cm3; (13)Surface Tension: 34 dyne/cm; (14)Density: 1.244 g/cm3; (15)Flash Point: 167.1 °C; (16)Enthalpy of Vaporization: 59.75 kJ/mol; (17)Boiling Point: 352.6 °C at 760 mmHg; (18)Vapour Pressure: 3.79E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES: ClCCN2CCN(c1cc(ccc1)C(F)(F)F)CC2
2. InChI: InChI=1/C13H16ClF3N2/c14-4-5-18-6-8-19(9-7-18)12-3-1-2-11(10-12)13(15,16)17/h1-3,10H,4-9H2
3. InChIKey: LEOMYSVONJGULL-UHFFFAOYAP
4. Std. InChI: InChI=1S/C13H16ClF3N2/c14-4-5-18-6-8-19(9-7-18)12-3-1-2-11(10-12)13(15,16)17/h1-3,10H,4-9H2
5. Std. InChIKey: LEOMYSVONJGULL-UHFFFAOYSA-N