4,4,4-Trifluorobutyric acid

Bezeichnung:4,4,4-Trifluorobutyric acid

CAS-Nr406-93-9

Englisch Name:4,4,4-Trifluorobutyric acid

CBNumberCB8198169

SummenformelC4H5F3O2

Molgewicht142.08

MOL-Datei406-93-9.mol

4,4,4-Trifluorobutyric acid physikalisch-chemischer Eigenschaften

Schmelzpunkt	25-31 °C
Siedepunkt	166-167°C
Dichte	>1.0
Brechungsindex	n20/D 1.351
Flammpunkt	166-167°C
storage temp.	2-8°C
pka	pK1:4.16 (25°C)
Aggregatzustand	powder to lump
Farbe	White to Almost white
Wasserlöslichkeit	Soluble in water.
InChI	InChI=1S/C4H5F3O2/c5-4(6,7)2-1-3(8)9/h1-2H2,(H,8,9)
InChIKey	WTUCTMYLCMVYEX-UHFFFAOYSA-N
SMILES	C(O)(=O)CCC(F)(F)F
CAS Datenbank	406-93-9(CAS DataBase Reference)

Sicherheit

Kennzeichnung gefährlicher	C,Xi
R-Sätze:	34-36
S-Sätze:	26-36/37/39-45-20
RIDADR	3265
WGK Germany	3
Hazard Note	Corrosive
HazardClass	8
PackingGroup	II
HS Code	29159000
Speicherklasse	8A - Combustible corrosive hazardous materials
Hazard Classifications	Skin Corr. 1B

Gefahreninformationscode (GHS)

4,4,4-Trifluorobutyric acid Chemische Eigenschaften,Einsatz,Produktion Methoden

R-Sätze Betriebsanweisung:
R34:Verursacht Verätzungen.
S-Sätze Betriebsanweisung:
S26:Bei Berührung mit den Augen sofort gründlich mit Wasser abspülen und Arzt konsultieren.
S36/37/39:Bei der Arbeit geeignete Schutzkleidung,Schutzhandschuhe und Schutzbrille/Gesichtsschutz tragen.
Chemische Eigenschaften
Colorless low melting solid
Verwenden
4,4,4-Trifluorobutyric acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.
Synthesis Reference(s)
Tetrahedron Letters, 30, p. 4403, 1989 DOI: 10.1016/S0040-4039(00)99372-9
Synthese

371-26-6

406-93-9

General procedure for the synthesis of 4,4,4-trifluorobutyric acid from ethyl 4,4,4-trifluorobutyrate: a mixture of 123 g of potassium hydroxide, 900 mL of methanol, and 80 mL of water was slowly added to 160 g of ethyl 4,4,4-trifluorobutyrate under the cooling of an ice-water bath and stirring was maintained. The reaction mixture was continued to be stirred for 12 hours at room temperature. After completion of the reaction, the reaction solution was concentrated under reduced pressure to give a residue. The residue was partitioned between water and ether. The ether layer was separated and washed once with water; the aqueous layer was combined with the previously separated aqueous layer. To the combined aqueous layer, ice-cold 10% hydrochloric acid solution was added and the pH adjusted to 1. Subsequently, the acidic aqueous solution was extracted three times with ether. All ether layer extracts were combined, washed twice with brine and dried with anhydrous magnesium sulfate. After filtration, the filtrate was evaporated under reduced pressure to give 131 g of 4,4,4-trifluorobutyric acid in 98% yield.1H-NMR (CDCl3, internal standard TMS) δ values (ppm): 2.52 (m, 2H), 2.67 (t, 2H).
Einzelnachweise
[1] Patent: US5550258, 1996, A
[2] Patent: US5653990, 1997, A
[3] Journal of Medicinal Chemistry, 1994, vol. 37, # 9, p. 1282 - 1297
[4] Patent: US5280125, 1994, A
[5] Patent: US5286740, 1994, A

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