4-(Pyridin-3-yl)benzaldehyde

HCID 3693046CAS 127406-55-7

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Grundinformationen

Standard-SMILES: O=Cc1ccc(-c2cccnc2)cc1
InChIKey: NXZUVHZZIZHEOP-UHFFFAOYSA-N
Summenformel: C12H9NO
Durchschnittliche Molmasse: 183,21 g/mol
Monoisotopische Masse: 183,06841391

Namen und Bezeichner

Bevorzugter Name: 4-(Pyridin-3-yl)benzaldehyde
IUPAC: 4-pyridin-3-ylbenzaldehyde
Englischer Name: 4-(Pyridin-3-yl)benzaldehyde
Summenformel: C12H9NO
Molmasse: 183.21

Namen und Synonyme

4-(Pyridin-3-yl)benzaldehyde127406-55-7DTXSID70395132RefChem:289409DTXCID30345991625-177-74-Pyridin-3-yl-benzaldehyde4-(3-Pyridyl)benzaldehyde4-(3-Pyridinyl)benzaldehydeBenzaldehyde, 4-(3-pyridinyl)-4-pyridin-3-ylbenzaldehydeMFCD01631910

Weitere Namen anzeigen

AKOS BAR-0413SALOR-INT L300101-1EA4-(2-Methoxypyridin-3-yl)benzal4-(Pyridin-3-yl)benzaldehyde97%

3-(4-Formylphenyl)pyridineAKOS004114060CS-W019958PS-3597EN300-7455844-pyrid-3-ylbenzaldehydeSCHEMBL6172orb3029564

Datenbank-Bezeichner

CAS: 127406-55-7
PubChem CID: 3693046
DTXSID: DTXSID70395132
EC Number: 625-177-7
Nikkaji: J2.025.330D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 30 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 185

Physikochemische Eigenschaften

Schmelzpunkt: 52 · 52-57 °C
Siedepunkt: 350.6 · 350.6±25.0 °C(Predicted)
Dichte: 1.147 · 1.147±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 4.47 · 4.47±0.10(Predicted)
Farbe: White to Yellow to Orange
InChI: 1S/C12H9NO/c14-9-10-3-5-11(6-4-10)12-2-1-7-13-8-12/h1-9H
InChIKey: NXZUVHZZIZHEOP-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(cc1)-c2cccnc2
CAS Datenbank: 127406 · 127406-55-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 45 reports by companies from 5 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.