ChemicalBook CAS DataBase List 729-81-7

729-81-7

Name	1,3,5-Tris(trifluoromethyl)benzene
CAS	729-81-7
Molecular Formula	C9H3F9
MDL Number	MFCD00054722
Molecular Weight	282.11
MOL File	729-81-7.mol

Chemical Properties

Melting point	9.0 °C
Boiling point	120 °C/750 mmHg (lit.)
density	1.514 g/mL at 25 °C(lit.)
refractive index	n20/D 1.359(lit.)
Fp	110 °F
solubility	Chloroform, Ethyl Acetate (Sparingly)
form	clear liquid
color	Colorless to Almost colorless
Stability:	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 DataBase Reference	729-81-7(CAS DataBase Reference)

Safety Data

Symbol(GHS)	GHS02,GHS07
Signal word	Warning
Hazard statements	H226-H315-H319-H335
Precautionary statements	P210-P233-P240-P241-P303+P361+P353-P305+P351+P338
Hazard Codes	Xi,F
Risk Statements	R10:Flammable. R36/37/38:Irritating to eyes, respiratory system and skin . less more
Safety Statements	S16:Keep away from sources of ignition-No smoking . S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S36:Wear suitable protective clothing . less more
RIDADR	UN 1993 3/PG 3
WGK Germany	3
Hazard Note	Flammable
HazardClass	3
PackingGroup	III
HS Code	29039990
Storage Class	3 - Flammable liquids
Hazard Classifications	Eye Irrit. 2 Flam. Liq. 3 Skin Irrit. 2 STOT SE 3

Hazard Information

Uses

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.

General Description

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].

References

[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.

Material Safety Data Sheet(MSDS)

Spectrum Detail

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