2-(Trifluoromethyl)pyridine-4-carboxylic acid

HCID 14761447CAS 131747-41-6

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Grundinformationen

Standard-SMILES: O=C(O)c1ccnc(C(F)(F)F)c1
InChIKey: BZFGKBQHQJVAHS-UHFFFAOYSA-N
Summenformel: C7H4F3NO2
Durchschnittliche Molmasse: 191,11 g/mol
Monoisotopische Masse: 191,01941303

Überblick

2-(Trifluoromethyl)isonicotinic acid is a member of pyridines and an aromatic carboxylic acid.

Namen und Bezeichner

Bevorzugter Name: 2-(Trifluoromethyl)pyridine-4-carboxylic acid
IUPAC: 2-(trifluoromethyl)pyridine-4-carboxylic acid
Englischer Name: 2-(Trifluoromethyl)isonicotinic acid
Summenformel: C7H4F3NO2
Molmasse: 191.11

Namen und Synonyme

131747-41-62-(trifluoromethyl)pyridine-4-carboxylic acidDTXSID10563696RefChem:254934DTXCID20514472662-939-82-(trifluoromethyl)isonicotinic acid2-Trifluoromethyl-isonicotinic acidMFCD077741322-(Trifluoromethyl)-4-pyridinecarboxylic acidFS-2591SY035544

Weitere Namen anzeigen

CAS:131747-41-62-(Trifluoromethyl)isonicotinicac2-(Trifluoromethyl)IsonicotinicAci2-(Trifluoromethyl)isonicotinicacid97%2-(Trifluoromethyl)isonicotinic acid 97%2-trifluoromethyl-4-pyridinecarboxylic acid2-(trifluoroMethyl)pyridin-4-carboxylic acid2-(Trifluoromethyl)pyridine-4-carBoxylicacid2-(Trifluoromethyl)Isonicotinic Acid(WX614149)

T3269EN300-960224-PYRIDINECARBOXYLIC ACID, 2-(TRIFLUOROMETHYL)-2-(Trifluoromethyl)isonicotinicacidAM20050762FT-0649976SCHEMBL503171SCHEMBL29427285

Datenbank-Bezeichner

CAS: 131747-41-6
PubChem CID: 14761447
DTXSID: DTXSID10563696
ChEBI: CHEBI:231005
EC Number: 662-939-8
Nikkaji: J2.008.065E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 50,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 204

Physikochemische Eigenschaften

Schmelzpunkt: 217 · 217-223℃
Siedepunkt: 338.9 · 338.9±42.0 °C(Predicted)
Dichte: 1.484 · 1.484±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 2.94 · 2.94±0.10(Predicted)
Aggregatzustand: Solid
Farbe: Off-white
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-3-4(6(12)13)1-2-11-5/h1-3H,(H,12,13)
InChIKey: BZFGKBQHQJVAHS-UHFFFAOYSA-N
SMILES: C1(C(F)(F)F)=NC=CC(C(O)=O)=C1
CAS Datenbank: 131747 · 131747-41-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

Sicherheitsdaten

wgk: 3
hs_code: 2933399990
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-36/37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2

Chemie und Industrie

Anwendungen

Verwenden2-(Trifluoromethyl)isonicotinic Acid is useful reactant for the preparation of RAF709 as selective RAF inhibitor targeting RAS mutant cancer.