3-Fluoropyridine-4-carboxylic acid

HCID 345361CAS 393-53-3

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Grundinformationen

Standard-SMILES: O=C(O)c1ccncc1F
InChIKey: POLXLLIQWDBJMD-UHFFFAOYSA-N
Summenformel: C6H4FNO2
Durchschnittliche Molmasse: 141,1 g/mol
Monoisotopische Masse: 141,02260653

Namen und Bezeichner

Bevorzugter Name: 3-Fluoropyridine-4-carboxylic acid
IUPAC: 3-fluoropyridine-4-carboxylic acid
Englischer Name: 3-Fluoropyridine-4-carboxylic acid
Summenformel: C6H4FNO2
Molmasse: 141.1

Namen und Synonyme

393-53-33-Fluoropyridine-4-carboxylic acidRefChem:502013639-266-33-Fluoroisonicotinic acid3-Fluoro-4-pyridinecarboxylic acidMFCD037892513-fluoro isonicotinic acid3-fluoro-isonicotinic acid3-fluoro-4-carboxypyridineNSC-402974BP-12627

Weitere Namen anzeigen

3-FLUOROISON3-fluoroisonic acid3-Fluoroisonicotinic3-FLUORONICOTINIC ACID3- fluorineisonicotinic acid3-Fluoro-4-pyridinecarboxylic3-Fluoroisonicotinic Acid, 97+%3-Fluoropyridine-4-carboxylicaci3-Fluoropyridin-4-carboxylic acid

4-Pyridinecarboxylic acid, 3-fluoro-BCP22196NSC4029743-FluoroisonicotinicacidFT-06001471-Fluoropyridinium Pyridine HeptafluorodiborateSCHEMBL82604SCHEMBL29578794

Datenbank-Bezeichner

CAS: 393-53-3
PubChem CID: 345361
DTXSID: DTXSID10323070
EC Number: 639-266-3
Nikkaji: J2.771.899J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
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: 251 · 251-254°C (dec.)
Siedepunkt: 360 · 360.0±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
pka: 2.85 · 2.85±0.10(Predicted)
Aggregatzustand: solid
Farbe: White to off-white
BRN: 383678 · 383678
InChI: 1S/C6H4FNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
InChIKey: POLXLLIQWDBJMD-UHFFFAOYSA-N
SMILES: OC(=O)c1ccncc1F
CAS Datenbank: 393 · 393-53-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (90.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (90.9%)

Sicherheitsdaten

wgk: 3
hs_code: 2933399990
risk_code: 36/37/38-10
hazard_code: Xi,F
safety_code: 26-36-16
hazard_class: IRRITANT
Speicherklasse: 13 - Non Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Fluoropyridine-4-carboxylic acid reacts with MnCl2·4H2O in a mixed DMF/EtOH solvent at low concentration and elevated temperature to yield Mn3-MOF crystals[2]. As a CRAC channels blocker, 3-fluoropyridine-4-carboxylic acid is administered intraperitoneally at 1.5 mg/kg b.w. in long-term (14-day) therapy of ovalbumin-induced allergic asthma in guinea pigs[3][4].