CAS 4385-76-6 4-(Pyridin-4-yl)benzoic acid (HCID 1520811)

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 4385-76-6
Standard-SMILES: O=C(O)c1ccc(-c2ccncc2)cc1
InChIKey: DZLGZIGLHCRIMF-UHFFFAOYSA-N
Summenformel: C12H9NO2
Durchschnittliche Molmasse: 199,2 g/mol
Monoisotopische Masse: 199,06332853

Namen und Bezeichner

Bevorzugter Name: 4-(Pyridin-4-yl)benzoic acid
IUPAC: 4-pyridin-4-ylbenzoic acid
Englischer Name: 4-Pyrid-4-ylbenzoic acid
Summenformel: C12H9NO2
Molmasse: 199.21

Namen und Synonyme

4-(4-pyridyl)benzoic acid4-(PYRIDIN-4-YL)BENZOIC ACIDRefChem:516850630-031-04385-76-64-PYRIDIN-4-YL-BENZOIC ACID4-pyrid-4-ylbenzoic acid4-pyridin-4-ylbenzoic Acid4-(4-Pyridinyl)benzoic acidMFCD04114574BENZOIC ACID, 4-(4-PYRIDINYL)-4-(4-carboxyphenyl)pyridine

Weitere Namen anzeigen

DK7298DK7439AKOS BAR-0603AKOS BAR-04064-(4-Pyridyl)benzoic ac4-PYRID-3-YLBENZOIC ACID4-(3-PYRIDYL)BENZOIC ACID

4'-pyridyl-4-benzoic acid4-(4-pyridyl)-benzoic acid4-pyridin-4-yl benzoic acidSCHEMBL2053444-(4'-carboxyphenyl)pyridine4-(4'-carboxyphenyl)-pyridineCHEMBL54213404-[Pyridin-4-yl]-Benzoic Acid

Datenbank-Bezeichner

CAS: 4385-76-6
PubChem CID: 1520811
DTXSID: DTXSID60364079
ChEMBL: CHEMBL5421340
EC Number: 630-031-0
Nikkaji

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 50,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 216

Physikochemische Eigenschaften

Schmelzpunkt: 300 °C · >300°C
Siedepunkt: 384.3 · 384.3±25.0 °C(Predicted)
Dichte: 1.241 · 1.241±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: solid
pka: 3 · 3+-.0.10(Predicted)
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C12H9NO2/c14-12(15)11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-8H,(H,14,15)
InChIKey: DZLGZIGLHCRIMF-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(C2C=CN=CC=2)C=C1
CAS Datenbank: 4385 · 4385-76-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 9.1% (1 of 11) of reports.

Warning

H315 (72.7%): Causes skin irritation [Warning Skin corrosion/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 11 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.