5-Trifluoromethyl-pyridine-2-carboxylic acid methyl ester

HCID 18996919

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Grundinformationen

CAS: 124236-37-9
Standard-SMILES: COC(=O)c1ccc(C(F)(F)F)cn1
InChIKey: CHRQADSGOKVKER-UHFFFAOYSA-N
Summenformel: C8H6F3NO2
Durchschnittliche Molmasse: 205,13 g/mol
Monoisotopische Masse: 205,03506292

Namen und Bezeichner

Bevorzugter Name: 5-Trifluoromethyl-pyridine-2-carboxylic acid methyl ester
IUPAC: methyl 5-(trifluoromethyl)pyridine-2-carboxylate
Englischer Name: 5-Trifluoromethyl-pyridine-2-carboxylic acid methyl ester
Summenformel: C8H6F3NO2
Molmasse: 205.13

Namen und Synonyme

5-Trifluoromethyl-pyridine-2-carboxylic acid methyl esterRefChem:537989675-787-2124236-37-9methyl 5-(trifluoromethyl)picolinateMethyl 5-(trifluoromethyl)pyridine-2-carboxylate2-Pyridinecarboxylic acid, 5-(trifluoromethyl)-, methyl esterMFCD08741523Methyl5-(trifluoromethyl)picolinateMethyl 5-(Trifluoromethyl)-2-Pyridinecarboxylate5-TRIFLUOROMETHYL-PYRIDINE-2-CARBOXYLICACIDMETHYLESTERAC-27889

Weitere Namen anzeigen

METHYL 5-(TRIFLUOROMETHYL)PYRIDIN-CARBOXYLATEmethyl 5-trifluoromethyl-2-pyridinecarboxylateMethyl 3-(trifluoroMethyl)-5-pyridinecarboxylatemethyl 5-(trifluoromethyl)pyridine-2-carboxylate - [M3501]2-Pyridinecarboxylic acid,5-(trifluoromethyl)-,methyl ester5-TRIFLUOROMETHYL-PYRIDINE-2-CARBOXYLICACIDMETHYLESTER ISO 9001：2015 REACH

SY022681SCHEMBL472553SCHEMBL30397090DTXSID50597233SBB093433AKOS005255958AB48792CS-W015384

Datenbank-Bezeichner

CAS: 124236-37-9
PubChem CID: 18996919
DTXSID: DTXSID50597233
EC Number: 675-787-2

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 39,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 217

Physikochemische Eigenschaften

Siedepunkt: 248 · 248.0±40.0 °C(Predicted)
Dichte: 1.331 · 1.331±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: solid
pka: -0.73 · -0.73±0.10(Predicted)
InChI: InChI=1S/C8H6F3NO2/c1-14-7(13)6-3-2-5(4-12-6)8(9,10)11/h2-4H,1H3
InChIKey: CHRQADSGOKVKER-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC=C(C(F)(F)F)C=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 4 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 (25%)

Sicherheitsdaten

wgk: 3
hs_code: 2933399990
risk_code: 22-41
hazard_code: Xi,Xn
safety_code: 26-39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5-Trifluoromethyl-pyridine-2-carboxylic acid methyl ester is a pharmaceutical intermediate for naphthoquinone derivatives used in the treatment of oxidative stress disorders, modulators of cystic fibrosis transmembrane conductance modulators.