6-(Trifluoromethyl)nicotinic acid

Bezeichnung:6-(Trifluoromethyl)nicotinic acid

CAS-Nr231291-22-8

Englisch Name:6-(Trifluoromethyl)nicotinic acid

CBNumberCB3440751

SummenformelC7H4F3NO2

Molgewicht191.11

MOL-Datei231291-22-8.mol

6-(Trifluoromethyl)nicotinic acid physikalisch-chemischer Eigenschaften

Schmelzpunkt	193-197 °C(lit.)
Siedepunkt	259.3±40.0 °C(Predicted)
Dichte	1.484±0.06 g/cm3(Predicted)
storage temp.	Inert atmosphere,Room Temperature
Löslichkeit	Acetonitrile (Slightly), Methanol (Slightly)
Aggregatzustand	Solid
pka	2.96±0.10(Predicted)
Farbe	Pale Beige to Light Brown
InChI	InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-4(3-11-5)6(12)13/h1-3H,(H,12,13)
InChIKey	JNYLMODTPLSLIF-UHFFFAOYSA-N
SMILES	C1=NC(C(F)(F)F)=CC=C1C(O)=O
CAS Datenbank	231291-22-8(CAS DataBase Reference)

Sicherheit

Kennzeichnung gefährlicher	Xi
R-Sätze:	36/37/38
S-Sätze:	26-36
WGK Germany	3
HazardClass	IRRITANT
HS Code	29333990

Gefahreninformationscode (GHS)

6-(Trifluoromethyl)nicotinic acid Chemische Eigenschaften,Einsatz,Produktion Methoden

R-Sätze Betriebsanweisung:
R36/37/38:Reizt die Augen, die Atmungsorgane und die Haut.
S-Sätze Betriebsanweisung:
S26:Bei Berührung mit den Augen sofort gründlich mit Wasser abspülen und Arzt konsultieren.
S36:DE: Bei der Arbeit geeignete Schutzkleidung tragen.
Physikalische Eigenschaften
6-Trifluoromethylnicotinic acid is a white powder with a melting point of 193-197 °C. It has a boiling point of 259.3℃ at 760 mmHg. Its density is 1.484 g/cm3. Its flash point, refractive index and vapor pressure are 110.6℃, 1.475 and 0.007mmHg at 25°C, respectively.
Verwenden
6-(Trifluoromethyl)nicotinic acid can be used to prepare Raf inhibitors to treat cancer.
Application
6-(Trifluoromethyl)nicotinic acid is a key intermediate of many fluorine-containing drugs.
Hazard
6-(Trifluoromethyl)nicotinic acid causes skin irritation and serious eye irritation.
Synthese

216431-85-5

231291-22-8

To a 10L three-necked flask were added 1420 g of water, 2440 g of sulfuric acid, and 150 mL of glacial acetic acid, and 870 g (5 mol) of 6-(trifluoromethyl)nicotinonitrile was added slowly. The mixture was heated to reflux and kept overnight. Upon completion of the reaction, the reaction mixture was cooled, ice was added and the mixture was cooled using ice brine to precipitate a white solid. After filtration, the filtrate was extracted with ethyl acetate. The organic phases were combined and washed twice with water, followed by drying the organic phase to acidity. After washing, 930 g of 6-(trifluoromethyl)-3-pyridinecarboxylic acid was obtained as a beige solid in 97.3% yield.
Einzelnachweise
[1] Patent: CN107298677, 2017, A. Location in patent: Paragraph 0036-0038
[2] Patent: CN107337638, 2017, A. Location in patent: Paragraph 0031; 0032; 0033
[3] Patent: EP1122242, 2001, A1
[4] Patent: US6673799, 2004, B1. Location in patent: Page column 16

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