CAS 106047-17-0 Methyl 4-(4-pyridinyl)benzoate (HCID 5152686)

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Grundinformationen

CAS: 106047-17-0
Standard-SMILES: COC(=O)c1ccc(-c2ccncc2)cc1
InChIKey: QQQMCQRQWVXBOY-UHFFFAOYSA-N
Summenformel: C13H11NO2
Durchschnittliche Molmasse: 213,23 g/mol
Monoisotopische Masse: 213,07897859

Namen und Bezeichner

Bevorzugter Name: Methyl 4-(4-pyridinyl)benzoate
IUPAC: methyl 4-pyridin-4-ylbenzoate
Englischer Name: Methyl 4-(4-pyridinyl)benzoate
Summenformel: C13H11NO2
Molmasse: 213.23

Namen und Synonyme

methyl 4-(4-pyridinyl)benzoateRefChem:815954635-095-3methyl 4-(pyridin-4-yl)benzoate106047-17-0Methyl 4-pyridin-4-ylbenzoateMETHYL 4-PYRIDIN-4-YL-BENZATE4-pyridin-4-yl-benzoic acid methyl esterMFCD04114575Methyl 4-(4-pyridyl)benzoateBenzoic acid, 4-(4-pyridinyl)-, methyl esterMethyl4-(pyridin-4-yl)benzoate

Weitere Namen anzeigen

AKOS BAR-0605SCHEMBL741537methyl 4-pyridin-4-yl-benzoateMethyl 4-(pyridin-4-yl)benoateDTXSID90408910QQQMCQRQWVXBOY-UHFFFAOYSA-NMethyl 4-[Pyridin-4-yl]-BenzoateAKOS004117390

Datenbank-Bezeichner

CAS: 106047-17-0
PubChem CID: 5152686
DTXSID: DTXSID90408910
EC Number: 635-095-3
Nikkaji: J622.836D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 39,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 228

Physikochemische Eigenschaften

Schmelzpunkt: 103 · 103-105℃
Siedepunkt: 160 °C · 160 °C(Press: 1 Torr)
Dichte: 1.147 · 1.147
storage temp.: Inert atmosphere,Room Temperature
pka: 4.98 · 4.98±0.10(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.；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.