Pyrrolidine, 1-(4-methoxyphenyl)-

HCID 143187

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Grundinformationen

CAS: 54660-04-7
Standard-SMILES: COc1ccc(N2CCCC2)cc1
InChIKey: VVGHYJTYYXOIGG-UHFFFAOYSA-N
Summenformel: C11H15NO
Durchschnittliche Molmasse: 177,24 g/mol
Monoisotopische Masse: 177,1153641

Namen und Bezeichner

Bevorzugter Name: Pyrrolidine, 1-(4-methoxyphenyl)-
IUPAC: 1-(4-methoxyphenyl)pyrrolidine
Englischer Name: 1-(4-Methoxy-phenyl)-pyrrolidine
Summenformel: C11H15NO
Molmasse: 177.24

Namen und Synonyme

1-(4-methoxyphenyl)pyrrolidine54660-04-7Pyrrolidine, 1-(4-methoxyphenyl)-DTXSID50203120RefChem:871035DTXCID50125611958-959-41-(4-METHOXY-PHENYL)-PYRROLIDINEPyrrolidine, 1-(4-methoxyphenyl)p-methoxyphenyl pyrrolidine(4-methoxyphenyl)pyrrolidineN-(4-methoxyphenyl)pyrrolidine

Weitere Namen anzeigen

SCHEMBL2925759SCHEMBL3608882SCHEMBL4068378CHEMBL4569084SCHEMBL16592412SCHEMBL28211061VVGHYJTYYXOIGG-UHFFFAOYSA-NECA66004

Datenbank-Bezeichner

CAS: 54660-04-7
PubChem CID: 143187
DTXSID: DTXSID50203120
ChEMBL: CHEMBL4569084
EC Number: 958-959-4
Nikkaji: J475.406I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 12,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 146

Physikochemische Eigenschaften

Schmelzpunkt: 47 °C · 47 °C
Siedepunkt: 112 · 112-113 °C(Press: 1 Torr)
Dichte: 1.055 · 1.055±0.06 g/cm3(Predicted)
pka: 5.68 · 5.68±0.20(Predicted)
Aggregatzustand: solid
InChI: 1S/C11H15NO/c1-13-11-6-4-10(5-7-11)12-8-2-3-9-12/h4-7H,2-3,8-9H2,1H3
InChIKey: VVGHYJTYYXOIGG-UHFFFAOYSA-N
SMILES: COC1=CC=C(C=C1)N2CCCC2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 2 reports by companies from 2 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.