1,3,5-Tris(trifluoromethyl)benzene

Bezeichnung:1,3,5-Tris(trifluoromethyl)benzene

CAS-Nr729-81-7

Englisch Name:1,3,5-Tris(trifluoromethyl)benzene

CBNumberCB4292698

SummenformelC9H3F9

Molgewicht282.11

MOL-Datei729-81-7.mol

1,3,5-Tris(trifluoromethyl)benzene physikalisch-chemischer Eigenschaften

Schmelzpunkt	9.0 °C
Siedepunkt	120 °C/750 mmHg (lit.)
Dichte	1.514 g/mL at 25 °C (lit.)
Brechungsindex	n20/D 1.359(lit.)
Flammpunkt	110 °F
Löslichkeit	Chloroform, Ethyl Acetate (Sparingly)
Aggregatzustand	clear liquid
Farbe	Colorless to Almost colorless
Stabilität	Volatile
InChI	InChI=1S/C9H3F9/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18/h1-3H
InChIKey	ZMAUHKSOLPYPDB-UHFFFAOYSA-N
SMILES	C1(C(F)(F)F)=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
CAS Datenbank	729-81-7(CAS DataBase Reference)

Sicherheit

Kennzeichnung gefährlicher	Xi,F
R-Sätze:	10-36/37/38
S-Sätze:	16-26-36
RIDADR	UN 1993 3/PG 3
WGK Germany	3
Hazard Note	Flammable
HazardClass	3
PackingGroup	III
HS Code	29039990

Gefahreninformationscode (GHS)

1,3,5-Tris(trifluoromethyl)benzene Chemische Eigenschaften,Einsatz,Produktion Methoden

R-Sätze Betriebsanweisung:
R10:Entzündlich.
R36/37/38:Reizt die Augen, die Atmungsorgane und die Haut.
S-Sätze Betriebsanweisung:
S16:Von Zündquellen fernhalten - Nicht rauchen.
S26:Bei Berührung mit den Augen sofort gründlich mit Wasser abspülen und Arzt konsultieren.
S36:DE: Bei der Arbeit geeignete Schutzkleidung tragen.
Verwenden
1,3,5-tris(trifluoromethyl)benzene was used as a starting material in the synthesis of bis(2,4,6-tris(trifluoromethyl)phenyl)chloropnictines.
It may be used as a starting material in the synthesis of 2,4,6-tris(trifluoromethyl)benzoic acid by reacting with n-butyllithium and carbon dioxide and in the synthesis of lithio derivative, via direct metalation with n-butyllithium.
Allgemeine Beschreibung
1,3,5-tris(trifluoromethyl)benzene is a tri-substituted benzene. It has been synthesized by reacting benzene-1,3,5-tricarboxylic acid with SF₄. Reports suggest that 1,3,5-tris(trifluoromethyl)benzene is a nonanesthetics and shows convulsant properties. Its vapor absorption spectra and corresponding solution spectra has been investigated. Its reaction with methyl lithium has been analyzed using semiempirical reaction modelling.
Structure and conformation
The principal structural parameters rh1(∠h1) determined by GED are (bond lengths in Angstroms and bond angles in degrees with 3σ in parentheses): r(C C)=1.392(4), r(C?C)=1.512(4), r(C?F)av=1.346(2), ∠C–C(CF3)– C=120.9(2), ∠C–C(H)–C=119.1(2), ∠(C–C–F)av=111.6(2). The structure of the carbon ring deviates from a regular hexagon due to the σ-electronegative effect of the CF3 groups. The geometric parameters of the trifluoromethyl groups deviate considerably from regular tetrahedron arrangement[1].
Einzelnachweise
[1] Inna N. Kolesnikova . “Molecular structure and conformation of 1,3,5-tris(trifluoromethyl)-benzene as studied by gas-phase electron diffraction and quantum chemical calculations.” Journal of Molecular Structure 1074 (2014): Pages 196-200.

1,3,5-Tris(trifluoromethyl)benzene Upstream-Materialien And Downstream Produkte

1,3,5-Tris(trifluoromethyl)benzene Anbieter Lieferant Produzent Hersteller Vertrieb Händler.

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