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57061-71-9

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Basic Information
CAS No.: 57061-71-9
Name: 1-(2-CHLOROETHYL)-4-[3-(TRIFLUOROMETHYL)PHENYL]PIPERAZINE DIHYDROCHLORIDE
Article Data: 16
Molecular Structure:
Molecular Structure of 57061-71-9 (1-(2-CHLOROETHYL)-4-[3-(TRIFLUOROMETHYL)PHENYL]PIPERAZINE DIHYDROCHLORIDE)
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
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Synthetic route
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N-2-hydroxyethyl-N'-(3-trifluoromethylphenyl)-piperazine

57061-71-9

1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane

Conditions
ConditionsYield
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%
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1-Bromo-2-chloroethane

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1-(3-Trifluoromethylphenyl)piperazine

57061-71-9

1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane

Conditions
ConditionsYield
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;

2-chloro-1-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethanone

57061-71-9

1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane

Conditions
ConditionsYield
With lithium aluminium tetrahydride In tetrahydrofuran; diethyl ether at 40℃; for 0.5h;60%
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3-trifluoromethylaniline

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tris-(2-chloroethyl)amine hydrochloride

57061-71-9

1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane

Conditions
ConditionsYield
With potassium carbonate In butan-1-ol at 115 - 120℃; for 22h; Time;52.8%
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tris-(2-chloro-ethyl)-amine

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3-trifluoromethylaniline

57061-71-9

1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane

Conditions
ConditionsYield
With potassium carbonate In butan-1-ol at 115 - 120℃; for 24h;45.9%
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1-Bromo-2-chloroethane

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1-(3-Trifluoromethylphenyl)piperazine

A

57061-71-9

1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane

B

51299-16-2

4,4'-bis-(3-trifluoromethyl-phenyl)-1,1'-ethane-1,2-diyl-bis-piperazine

Conditions
ConditionsYield
In toluene for 6h; Alkylation; Heating;
...Expand
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1-Bromo-2-chloroethane

1-[3-(trifluoromethyl)phenyl]piperazine hydrochloride

57061-71-9

1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane

Conditions
ConditionsYield
With triethylamine In hexane; dichloromethane
With triethylamine In hexane; dichloromethane
With triethylamine In dichloromethane for 9h; Heating / reflux;
With triethylamine In hexane; dichloromethane

1-[3-(trifluoromethyl)phenyl]piperazine hydrochloride

57061-71-9

1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane

Conditions
ConditionsYield
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
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4H-pyrido[3,2-b][1,4]oxazin-3-one

57061-71-9

1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane

4-{2-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-ethyl}-4H-pyrido[3,2-b][1,4]oxazin-3-one

Conditions
ConditionsYield
With sodium ethanolate In N,N-dimethyl-formamide for 2h; Heating;92%
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1,3-dihydro-1-(1-methylethenyl)-2H-benzimidazol-2-one

57061-71-9

1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane

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BIMT 17 hydrochloride

Conditions
ConditionsYield
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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  • 57061-71-9

  • Casno:

    57061-71-9

    57061-71-9

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0

    Supply top quality products with a reasonable price Application:api

    Hebei Ruishun Trade Co.,Ltd registered capital one million, we have a production of pharmaceutical raw materials, pharmaceutical raw materials factory reagent r&d center, we do

  • Hebei Ruishun Trade Co.,Ltd

    China (Mainland)  |  Contact Details

    Business Type:Trading Company

    Tel:+86-311-68037669

    Address:WanDa commerce building ,yuhua district

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  • 1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane

  • Casno:

    57061-71-9

    1-chloro-2-[4-(3-trifluoromethylphenyl)piperazin-1-yl]ethane

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0

    high purity Application:Drug intermediates Materials intermediates and active molecules

    Novachemistry offers a broad range of specialty chemicals and customized synthesis services to a range of pharmaceutical, agrochemical and biochemical industries. Novachemistry has

  • NovaChemistry

    United Kingdom  |  Contact Details

    Business Type:Trading Company

    Tel:+44 (0)208 191 7890

    Address:Unit11, Ark Business Centre, Gorden Road, Loughborough, United Kingdom

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Specification

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