6-Cyanopyridine-3-carboxylic acid

HCID 2761108

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Grundinformationen

CAS: 70165-31-0
Standard-SMILES: N#Cc1ccc(C(=O)O)cn1
InChIKey: WMHSQCDPPJRWIL-UHFFFAOYSA-N
Summenformel: C7H4N2O2
Durchschnittliche Molmasse: 148,12 g/mol
Monoisotopische Masse: 148,02727737

Namen und Bezeichner

Bevorzugter Name: 6-Cyanopyridine-3-carboxylic acid
IUPAC: 6-cyanopyridine-3-carboxylic acid
Englischer Name: 6-Cyanonicotinic acid
Summenformel: C7H4N2O2
Molmasse: 148.12

Namen und Synonyme

6-Cyanopyridine-3-carboxylic acidRefChem:542019626-716-96-Cyanonicotinic acid70165-31-02-cyano-5-carboxypyridineMFCD013181356-Cyanonicotinicacid3-PYRIDINECARBOXYLIC ACID, 6-CYANO-6-cyano-nicotinic acid5-carboxy-2-cyanopyridine2- cyano-5-carboxypyridine

Weitere Namen anzeigen

6-Cyanonicotinicaci6-Cuanonicotinic acid5-carboxypicolinonitrile6-Cyanonicotinic acid ,97%6-Cyanonicotinic acid 95+%N-(Pyridin-3-ylmethyl)ethanamine6-Cyano-pyridin-3-carboxylic acid

5-carboxy-2-cyano-pyridineSCHEMBL65165SCHEMBL312816936-Cyano-3-pyridylcarboxylic acidDTXSID30375551WMHSQCDPPJRWIL-UHFFFAOYSA-N6-cyano-3-pyridine carboxylic acidSBB064074

Datenbank-Bezeichner

CAS: 70165-31-0
PubChem CID: 2761108
DTXSID: DTXSID30375551
EC Number: 626-716-9

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 74 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 206

Physikochemische Eigenschaften

Schmelzpunkt: 190 · 190-194 °C(lit.)
Siedepunkt: 395.9 · 395.9±27.0 °C(Predicted)
Dichte: 1.42 · 1.42±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Soluble in alcohol.
Aggregatzustand: Oil
pka: 2.81 · 2.81±0.10(Predicted)
Farbe: Clear Yellow
BRN: 4384027 · 4384027
InChI: 1S/C7H4N2O2/c8-3-6-2-1-5(4-9-6)7(10)11/h1-2,4H,(H,10,11)
InChIKey: WMHSQCDPPJRWIL-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(nc1)C#N
CAS Datenbank: 70165 · 70165-31-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.