2-Fluornicotinsure

2-Fluoronicotinic acid

HCID 96089CAS 393-55-5

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)c1cccnc1F
InChIKey: LLLVHTWJGWNRBD-UHFFFAOYSA-N
Summenformel: C6H4FNO2
Durchschnittliche Molmasse: 141,1 g/mol
Monoisotopische Masse: 141,02260659

Namen und Bezeichner

Bevorzugter Name: 2-Fluoronicotinic acid
IUPAC: 2-fluoropyridine-3-carboxylic acid
Lokaler Name: 2-Fluornicotinsure
Englischer Name: 2-Fluoronicotinic acid
Summenformel: C6H4FNO2
Molmasse: 141.1

Namen und Synonyme

2-Fluoronicotinic acid393-55-5EINECS 206-888-8NSC 51588DTXSID10192541RefChem:87178DTXCID50115032206-888-82-Fluoropyridine-3-carboxylic acid2-Fluoro-3-pyridinecarboxylic acid2-Fluoro-nicotinic acidMFCD00040744

Weitere Namen anzeigen

RARECHEM AL BO 2399TIMTEC-BB SBB0041592-Fluoropyridine-3-c2-Fluoro-3-NicotinicAcid2-Fluoronicotinicacid97%2-FluoronicotinicAcid>2- fluorinenicotinic acid2-Fluoronicotinic acid 97%2-Fluoronicotinicacid,98+%

2-fluoro nicotinic acidCS-D0952NSC51588NSC-51588AC-31872-FluoronicotinicacidF0575AI-942/25034137

Datenbank-Bezeichner

CAS: 393-55-5
PubChem CID: 96089
DTXSID: DTXSID10192541
ChEMBL: CHEMBL394308
EC Number: 206-888-8
Nikkaji: J213.627I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
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: 161 · 161-165 °C(lit.)
Siedepunkt: 298.7 · 298.7±20.0 °C(Predicted)
Dichte: 1.419 · 1.419±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 2.54 · 2.54±0.10(Predicted)
Aggregatzustand: Powder or Crystalline Powder
Farbe: White to yellow
BRN: 3612 · 3612
InChI: 1S/C6H4FNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H,9,10)
InChIKey: LLLVHTWJGWNRBD-UHFFFAOYSA-N
SMILES: OC(=O)c1cccnc1F
CAS Datenbank: 393 · 393-55-5(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 48 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: 36/37/38-10
hazard_code: Xi,F
safety_code: 26-36-16
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Fluoronicotinic Acid is an intermediate used to prepare oxadiazole derivatives to inhibit tubulin polymerization and to cause mitotic arrest in tumor cells. It is also used to synthesize potent and selective inhibitors of human reticulocyte 15-lipoxygenase-1.