1-Benzyl-4-piperidon

1-Benzyl-4-piperidone

HCID 19220CAS 3612-20-2

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Grundinformationen

Standard-SMILES: O=C1CCN(Cc2ccccc2)CC1
InChIKey: SJZKULRDWHPHGG-UHFFFAOYSA-N
Summenformel: C12H15NO
Durchschnittliche Molmasse: 189,25 g/mol
Monoisotopische Masse: 189,1153641

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 1-Benzyl-4-piperidone
IUPAC: 1-benzylpiperidin-4-one
Lokaler Name: 1-Benzyl-4-piperidon
Englischer Name: 1-Benzyl-4-piperidone
Summenformel: C12H15NO
Molmasse: 189.25

Namen und Synonyme

N-Benzyl-4-piperidone3612-20-21-Benzyl-4-piperidone4-Piperidinone, 1-(phenylmethyl)-NSC-77933399249PH5BDTXSID30189695RefChem:829180DTXCID90112186222-782-41-benzylpiperidin-4-one1-Benzyl-4-oxopiperidine

Weitere Namen anzeigen

-4-piperidoneBenzyl piperidoneNSC 77933N-BENZYLPIPERIDONEBENZYLPIPERIDONE-4

1-Benzyl-4-piperidinoneN-Benzyl-4-piperidinone1-Benzylpiperidone4-Piperidone, 1-benzyl-MFCD00006192N-Benzylpiperidin-4-one1-benzyl-piperidin-4-oneN-Benzylpiperidinone

Datenbank-Bezeichner

CAS: 3612-20-2
PubChem CID: 19220
DTXSID: DTXSID30189695
ChEMBL: CHEMBL491630
UNII: 399249PH5B
EC Number: 222-782-4
Nikkaji: J58.016C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 20,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 186

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds

SpringerMaterials PropertiesChemical shift

Physical DescriptionYellow liquid; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Siedepunkt: 134 °C7 · 134 °C7 mm Hg(lit.)
Dichte: 1.021 g/mL · 1.021 g/mL at 25 °C(lit.)
Dampfdruck: 0.079 · 0.079-0.15Pa at 20-25℃
Brechungsindex: 20 · n20/D 1.541(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Löslichkeit: 12 g/l · 12g/l
Aggregatzustand: Oily Liquid
pka: 7.07 · 7.07±0.20(Predicted)
Wichte: 1.021 · 1.021
Farbe: Clear colorless to straw
Wasserlöslichkeit: 12 g/L · 12 g/L (20 ºC)
BRN: 128556 · 128556
InChI: 1S/C12H15NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKey: SJZKULRDWHPHGG-UHFFFAOYSA-N
SMILES: O=C1CCN(CC1)Cc2ccccc2
LogP: 2.1 at · 2.1 at 20℃ and pH9
CAS Datenbank: 3612 · 3612-20-2(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Piperidinone, 1-(phenylmethyl)-(3612-20-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 1.2% (1 of 84) of reports.

Warning

H302 (46.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 84 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 4-Piperidinone, 1-(phenylmethyl)-

Status: Active Update: 07-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/22538

4-Piperidinone, 1-(phenylmethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 Eintrag

Not a skin or eye irritant in rabbits; May cause skin sensitization; Harmful by ingestion; [Alfa Aesar MSDS] Search for (3612-20-2[EC/RN Number]) AND (sensitizer OR sensitization OR dermatitis OR allergic): no results; [PubMed] See 1-Methyl-4-piperidone.

Hazard Classes and CategoriesAcute Tox. 4 (46.4%)