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| | 1,3,5-Tris(trifluoromethyl)benzene Basic information |
| Product Name: | 1,3,5-Tris(trifluoromethyl)benzene | | Synonyms: | 1,3,5-TRIS(TRIFLUOROMETHYL)BENZENE;1,3,5-TRIS(TRIFLUOROMETHYL)BENZENE 97%;1,3,5-Tris(trifluoromethyl)benzene97%;1,3,5-Tri(trifluoromethyl)benzene;1,3,5-Tris(trifluoromethyl)benzene, 97.5%;Benzene, 1,3,5-tris(trifluoromethyl)-;1,3,5-Tris(trifluoromethyl)benzene ISO 9001：2015 REACH | | CAS: | 729-81-7 | | MF: | C9H3F9 | | MW: | 282.11 | | EINECS: | | | Product Categories: | Benzene series;C9 to C12;Aryl;Halogenated Hydrocarbons | | Mol File: | 729-81-7.mol |  |
| | 1,3,5-Tris(trifluoromethyl)benzene 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) |
| Hazard Codes | Xi,F | | Risk Statements | 10-36/37/38 | | Safety Statements | 16-26-36 | | RIDADR | UN 1993 3/PG 3 | | WGK Germany | 3 | | Hazard Note | Flammable | | HazardClass | 3 | | PackingGroup | III | | HS Code | 29039990 |
| | 1,3,5-Tris(trifluoromethyl)benzene Usage And Synthesis |
| 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.
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| | 1,3,5-Tris(trifluoromethyl)benzene Preparation Products And Raw materials |
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