6-Fluoronicotinic Acid

HCID 242819CAS 403-45-2

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)c1ccc(F)nc1
InChIKey: UJDLCTNVHJEBDG-UHFFFAOYSA-N
Summenformel: C6H4FNO2
Durchschnittliche Molmasse: 141,1 g/mol
Monoisotopische Masse: 141,02260659

Namen und Bezeichner

Bevorzugter Name: 6-Fluoronicotinic Acid
IUPAC: 6-fluoropyridine-3-carboxylic acid
Englischer Name: 6-Fluoronicotinic acid
Summenformel: C6H4FNO2
Molmasse: 141.1

Namen und Synonyme

6-Fluoronicotinic acidDTXSID80287610RefChem:543255DTXCID30238758637-033-0403-45-26-Fluoropyridine-3-carboxylic acid2-fluoropyridine-5-carboxylic acidMFCD018598636-fluoro-3-pyridinecarboxylic acid2-Fluoro-5-pyridinecarboxylic Acid6-fluoro nicotinic acid

Weitere Namen anzeigen

uoronicotinic acid6-Fluoronicotinicaci6-Fluoronicotinc Acid6-Floronicotinic acid6-Fluoronicotinicacid98%6-FluoronicotinicAcid>6-Fluoronicotinic acid 98%6-FLUOROPYRIDINE-3-FORMIC ACID6-Fluoropyridin-3-carboxylic acid

2-Fluoro-5-pyridine carboxylic acidSCHEMBL646556CS-W019722PS-9025SY004391EN300-756686-FluoronicotinicacidNSC51767

Datenbank-Bezeichner

CAS: 403-45-2
PubChem CID: 242819
DTXSID: DTXSID80287610
ChEMBL: CHEMBL247112
EC Number: 637-033-0
Nikkaji: J2.174.933H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 50,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 140

Physikochemische Eigenschaften

Schmelzpunkt: 144 · 144-148 °C(lit.)
Siedepunkt: 309.4 · 309.4±22.0 °C(Predicted)
Dichte: 1.419 · 1.419±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 3.41 · 3.41±0.10(Predicted)
Farbe: White to Orange to Green
InChI: InChI=1S/C6H4FNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10)
InChIKey: UJDLCTNVHJEBDG-UHFFFAOYSA-N
SMILES: C1=NC(F)=CC=C1C(O)=O
CAS Datenbank: 403 · 403-45-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden6-Fluoronicotinic acid is a fluorinated nicotinic acid that is a derivative of pyridine, with a carboxylic acid at 3-position and a fluorine at 6-position. It is used as a pharmaceutical intermediate and a molecular scaffold to synthesize tracers for positron emission tomography, for visualizing and measuring changes in metabolic processes.