1-Benzyl-1H-imidazole-5-carboxaldehyde

HCID 2773239CAS 85102-99-4

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Grundinformationen

Standard-SMILES: O=Cc1cncn1Cc1ccccc1
InChIKey: QONDAZCJAPQGRX-UHFFFAOYSA-N
Summenformel: C11H10N2O
Durchschnittliche Molmasse: 186,21 g/mol
Monoisotopische Masse: 186,07931295

Namen und Bezeichner

Bevorzugter Name: 1-Benzyl-1H-imidazole-5-carboxaldehyde
IUPAC: 3-benzylimidazole-4-carbaldehyde
Englischer Name: 1-Benzyl-1H-imidazole-5-carboxaldehyde
Summenformel: C11H10N2O
Molmasse: 186.21

Namen und Synonyme

85102-99-41-Benzyl-1H-imidazole-5-carboxaldehydeDTXSID80378299RefChem:227910DTXCID20329326813-383-11-benzyl-1H-imidazole-5-carbaldehyde3-benzylimidazole-4-carbaldehyde3-Benzyl-3H-imidazole-4-carbaldehydeMFCD021795393-Benzyl-3H-imidazole-4-carboxaldehyde1-benzyl-5-imidazole aldehyde

Weitere Namen anzeigen

160175AKOS BB-8933TIMTEC-BB SBB010121ASINEX-REAG BAS 124336441-Benzyl-1H-imidazole-5-carbox1-BENZYLIMIDAZOLE-5-CARBALDEHYDE1-(Benzyl)-1H-imidazol-5-carbaldehyde

CHEMBL191540SCHEMBL17577591-benzyl-5-imidazolecarbaldehyde1-benzyl-5-imidazole carbaldehydeQONDAZCJAPQGRX-UHFFFAOYSA-NSBB010121AKOS000302803PB14288

Datenbank-Bezeichner

CAS: 85102-99-4
PubChem CID: 2773239
DTXSID: DTXSID80378299
ChEMBL: CHEMBL191540
EC Number: 813-383-1
Nikkaji: J1.286.674G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 34,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 190

Physikochemische Eigenschaften

Schmelzpunkt: 46 · 46-49°C
Siedepunkt: 201 · 201-203 °C(Press: 23 Torr)
Dichte: 1.12 · 1.12±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: DCM
Aggregatzustand: Solid
pka: 3.65 · 3.65±0.13(Predicted)
Farbe: Pale Yellow
InChI: 1S/C11H10N2O/c14-8-11-6-12-9-13(11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2
InChIKey: QONDAZCJAPQGRX-UHFFFAOYSA-N
SMILES: O=Cc1cncn1Cc2ccccc2
CAS Datenbank: 85102 · 85102-99-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): 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.