5-(trifluoromethyl)pyridine-2-carboxylic Acid

HCID 10910349CAS 80194-69-0

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(C(F)(F)F)cn1
InChIKey: NJHGVAYLDHROPT-UHFFFAOYSA-N
Summenformel: C7H4F3NO2
Durchschnittliche Molmasse: 191,11 g/mol
Monoisotopische Masse: 191,01941303

Namen und Bezeichner

Bevorzugter Name: 5-(trifluoromethyl)pyridine-2-carboxylic Acid
IUPAC: 5-(trifluoromethyl)pyridine-2-carboxylic acid
Englischer Name: 5-(Trifluoromethyl)pyridine-2-carboxylic acid
Summenformel: C7H4F3NO2
Molmasse: 191.11

Namen und Synonyme

80194-69-05-(trifluoromethyl)pyridine-2-carboxylic AcidDTXSID40448028RefChem:101851DTXCID10398849635-973-65-(trifluoromethyl)picolinic acid5-Trifluoromethyl-2-pyridinecarboxylic acid5-(Trifluoromethyl)-2-pyridinecarboxylic acidMFCD041136325-trifluoromethyl-pyridine-2-carboxylic acid2-PYRIDINECARBOXYLIC ACID, 5-(TRIFLUOROMETHYL)-

Weitere Namen anzeigen

5-Trifluoromethyl-2-Pyridineca5-trifluoro-2-pyridinecarboxylic acid2-Carboxylic acid-5-trifluoromethylpyridine5-(Trifluoromethyl)pyridine-2-carboxylicaci5- three-2-forMic acidfluorineMethyl pyridine5-(Trifluoromethy1)pyridine-2-carboxylic acid5-((trifluoromethyl))-pyridin-2-carboxylic acid

5-(trifluoromethyl)-pyridine-2-carboxylic acid5-Trifluoromethylpicolinic Acid; 5-(Trifluoromethyl)-2-pyridinecarboxylic AcidSCHEMBL211804orb3031243SCHEMBL31532327Fr12690AR2108SBB053043

Datenbank-Bezeichner

CAS: 80194-69-0
PubChem CID: 10910349
DTXSID: DTXSID40448028
EC Number: 635-973-6
Nikkaji: J2.008.071J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
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: 135 · 135-137°C
Siedepunkt: 273.7 · 273.7±40.0 °C(Predicted)
Dichte: 1.484 · 1.484±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 3.13 · 3.13±0.10(Predicted)
Aggregatzustand: Powder
Farbe: Pale brown
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)4-1-2-5(6(12)13)11-3-4/h1-3H,(H,12,13)
InChIKey: NJHGVAYLDHROPT-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=NC=C(C(F)(F)F)C=C1
CAS Datenbank: 80194 · 80194-69-0(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 72 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.