| Identification | More | [Name]
1,3,5-Tris(trifluoromethyl)benzene | [CAS]
729-81-7 | [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 | [Molecular Formula]
C9H3F9 | [MDL Number]
MFCD00054722 | [Molecular Weight]
282.11 | [MOL File]
729-81-7.mol |
| Chemical Properties | Back Directory | [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 | Back Directory | [Hazard Codes ]
Xi,F | [Risk Statements ]
R10:Flammable.
R36/37/38:Irritating to eyes, respiratory system and skin . | [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 . | [RIDADR ]
UN 1993 3/PG 3
| [WGK Germany ]
3
| [Hazard Note ]
Flammable | [HazardClass ]
3 | [PackingGroup ]
III | [HS Code ]
29039990 |
| Hazard Information | Back Directory | [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.
|
|
|