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HomeProduct name list1,3,5-Tris(trifluoromethyl)benzene

1,3,5-Tris(trifluoromethyl)benzene

1,3,5-Tris(trifluoromethyl)benzene Structural

What is 1,3,5-Tris(trifluoromethyl)benzene?

The Uses of 1,3,5-Tris(trifluoromethyl)benzene

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.

Properties of 1,3,5-Tris(trifluoromethyl)benzene

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.)
Flash point: 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
CAS DataBase Reference 729-81-7(CAS DataBase Reference)

Safety information for 1,3,5-Tris(trifluoromethyl)benzene

Signal word Warning
Pictogram(s)
ghs
Flame
Flammables
GHS02
ghs
Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H226:Flammable liquids
H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P233:Keep container tightly closed.
P240:Ground/bond container and receiving equipment.
P241:Use explosion-proof electrical/ventilating/lighting/…/equipment.
P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

Computed Descriptors for 1,3,5-Tris(trifluoromethyl)benzene

InChIKey ZMAUHKSOLPYPDB-UHFFFAOYSA-N
SMILES C1(C(F)(F)F)=CC(C(F)(F)F)=CC(C(F)(F)F)=C1

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