1-((4-Methoxyphenyl)methyl)piperazine

HCID 231905CAS 21867-69-6

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Grundinformationen

Standard-SMILES: COc1ccc(CN2CCNCC2)cc1
InChIKey: MGLUVVBFISROAH-UHFFFAOYSA-N
Summenformel: C12H18N2O
Durchschnittliche Molmasse: 206,28 g/mol
Monoisotopische Masse: 206,1419132

Namen und Bezeichner

Bevorzugter Name: 1-((4-Methoxyphenyl)methyl)piperazine
IUPAC: 1-[(4-methoxyphenyl)methyl]piperazine
Englischer Name: 1-(4-METHOXYBENZYL)PIPERAZINE
Summenformel: C12H18N2O
Molmasse: 206.28

Namen und Synonyme

21867-69-61-[(4-methoxyphenyl)methyl]piperazineDTXSID909444691-((4-Methoxyphenyl)methyl)piperazineRefChem:1053654DTXCID301010138626-305-41-(4-Methoxybenzyl)piperazinePiperazine,1-[(4-methoxyphenyl)methyl]-MFCD010752361-(4-Methoxy-benzyl)-piperazine4-methoxy-1-(piperazinylmethyl)benzene

Weitere Namen anzeigen

AKOS B004007BUTTPARK 36\08-53AKOS BBS-00007025TIMTEC-BB SBB003485ART-CHEM-BB B004007MethoxybenzylpiperazinePiperazine, 1-(4-methoxybenzyl)-1-(4-Methoxybenzyl)piperazine 98%1-(4-Methoxybenzyl)piperazine,97%

4-methoxy BZPNSC28737p-MeOBPp-MeOBZP(4-methoxybenzyl)piperazinepara-methyoxybenzylpiperazineOprea1_088868Oprea1_442828

Datenbank-Bezeichner

CAS: 21867-69-6
PubChem CID: 231905
DTXSID: DTXSID90944469
ChEMBL: CHEMBL1623354
EC Number: 626-305-4
Nikkaji: J2.315.342D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 24,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 172

Physikochemische Eigenschaften

Schmelzpunkt: 32 · 32-36 °C (lit.)
Siedepunkt: 144 °C · 144 °C
Dichte: 1.053 · 1.053±0.06 g/cm3(Predicted)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C, protect from light
Aggregatzustand: Solid
pka: 9.15 · 9.15±0.10(Predicted)
Farbe: White to yellow
InChI: InChI=1S/C12H18N2O/c1-15-12-4-2-11(3-5-12)10-14-8-6-13-7-9-14/h2-5,13H,6-10H2,1H3
InChIKey: MGLUVVBFISROAH-UHFFFAOYSA-N
SMILES: N1(CC2=CC=C(OC)C=C2)CCNCC1
CAS Datenbank: 21867 · 21867-69-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (92.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, 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.