Pyridin-4-essigsure

4-Pyridineacetic acid

HCID 34228CAS 28356-58-3

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)Cc1ccncc1
InChIKey: PAEXAIBDCHBNDC-UHFFFAOYSA-N
Summenformel: C7H7NO2
Durchschnittliche Molmasse: 137,14 g/mol
Monoisotopische Masse: 137,04767846

Namen und Bezeichner

Bevorzugter Name: 4-Pyridineacetic acid
IUPAC: 2-pyridin-4-ylacetic acid
Lokaler Name: Pyridin-4-essigsure
Englischer Name: 4-Pyridylacetic acid hydrochloride
Summenformel: C7H7NO2
Molmasse: 137.14

Namen und Synonyme

4-Pyridineacetic acid28356-58-32-(pyridin-4-yl)acetic acid4-Pyridylacetic acid(4-pyridinyl)acetic acid4-carboxymethylpyridineEINECS 248-990-5SN2796229GDTXSID1067382UNII-SN2796229GRefChem:100441DTXCID5037810

Weitere Namen anzeigen

4-Pyridinoacetic acid4-Pyridinylacetic acid2-pyridin-4-ylaceticaci4-PYRIDYLACETIC ACID 99%4-Pyridylacetic acid ,98%4-Pyridineacetic acid (7CI, 8CI, 9CI, ACI)Pyridine-4-acetic acid hydrochloride, 98+%

248-990-5pyridine-4-acetic acid2-pyridin-4-ylacetic acid2-(4-pyridyl)acetic acidMFCD03701446pyridin-4-yl-acetic acidPyridin-4-ylacetic acid4-pyridin-acetic acid

Datenbank-Bezeichner

CAS: 28356-58-3
PubChem CID: 34228
DTXSID: DTXSID1067382
ChEMBL: CHEMBL1801805
UNII: SN2796229G
EC Number: 248-990-5
Nikkaji: J250.704H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 50,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 119

Physikochemische Eigenschaften

Schmelzpunkt: 139 · 139-141 C
Siedepunkt: 303.8 · 303.8±17.0 °C(Predicted)
Dichte: 1.245 · 1.245±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: solid
pka: 3.04 · 3.04±0.10(Predicted)
Farbe: White
InChI: InChI=1S/C7H7NO2/c9-7(10)5-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10)
InChIKey: PAEXAIBDCHBNDC-UHFFFAOYSA-N
SMILES: C1=NC=CC(CC(O)=O)=C1
CAS Datenbank: 28356 · 28356-58-3(CAS DataBase Reference)
EPA chemische Informationen: 4 · 4-Pyridineacetic acid (28356-58-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.