1-(3-(Trifluoromethyl)benzyl)piperazine

HCID 2060855CAS 55513-16-1

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Grundinformationen

Standard-SMILES: FC(F)(F)c1cccc(CN2CCNCC2)c1
InChIKey: IUMQPHHEFKTLOZ-UHFFFAOYSA-N
Summenformel: C12H15F3N2
Durchschnittliche Molmasse: 244,26 g/mol
Monoisotopische Masse: 244,11873297

Namen und Bezeichner

Bevorzugter Name: 1-(3-(Trifluoromethyl)benzyl)piperazine
IUPAC: 1-[[3-(trifluoromethyl)phenyl]methyl]piperazine
Englischer Name: 1-(3-(TRIFLUOROMETHYL)BENZYL)PIPERAZINE&
Summenformel: C12H15F3N2
Molmasse: 244.26

Namen und Synonyme

55513-16-11-[3-(Trifluoromethyl)benzyl]piperazine1-(3-(Trifluoromethyl)benzyl)piperazineDTXSID60366194RefChem:224154DTXCID30317234624-981-51-[[3-(trifluoromethyl)phenyl]methyl]piperazine1-{[3-(trifluoromethyl)phenyl]methyl}piperazineMFCD049672841-(3-trifluoromethylbenzyl)piperazineMFCD31560267

Weitere Namen anzeigen

1-(3-Trifluoromethylbenzyl)piperazine dihydrochloride1-[[3-(TrifluoroMethyl)phenyl]Methyl]-piperazine 2HCl

Piperazine, 1-[[3-(trifluoromethyl)phenyl]methyl]-SCHEMBL1761029SCHEMBL2093612SCHEMBL280012843(trifluoromethyl)benzylpiperazineHMS1729L18AKOS0001182281-(3-Trifluoromethyl-benzyl) piperazine

Datenbank-Bezeichner

CAS: 55513-16-1
PubChem CID: 2060855
DTXSID: DTXSID60366194
EC Number: 624-981-5

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 15,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 17
Formalladung: 0
Komplexität: 236

Physikochemische Eigenschaften

Siedepunkt: 89 · 89-91 °C0.05 mm Hg
Dichte: 1.179 g/mL · 1.179 g/mL at 25 °C
Brechungsindex: 20 · n20/D 1.490
Flammpunkt: 230 °F · >230 °F
pka: 9.11 · 9.11±0.10(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.