ChemicalBook > CAS DataBase List > 1,3,5-Tris(trifluoromethyl)benzene

1,3,5-Tris(trifluoromethyl)benzene

Product Name
1,3,5-Tris(trifluoromethyl)benzene
CAS No.
729-81-7
Chemical Name
1,3,5-Tris(trifluoromethyl)benzene
Synonyms
1,3,5-Tri(trifluoromethyl)benzene;1,3,5-TRIS(TRIFLUOROMETHYL)BENZENE;Benzene, 1,3,5-tris(trifluoromethyl)-;1,3,5-Tris(trifluoromethyl)benzene97%;1,3,5-TRIS(TRIFLUOROMETHYL)BENZENE 97%;1,3,5-Tris(trifluoromethyl)benzene, 97.5%;1,3,5-Tris(trifluoromethyl)benzene ISO 9001：2015 REACH
CBNumber
CB4292698
Molecular Formula
C9H3F9
Formula Weight
282.11
MOL File
729-81-7.mol
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1,3,5-Tris(trifluoromethyl)benzene Property

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
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)
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Safety

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
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Hazard and Precautionary Statements (GHS)

Symbol(GHS)
Signal word
Warning
Hazard statements

H226Flammable liquid and vapour

H315Causes skin irritation

H319Causes serious eye irritation

H335May cause respiratory irritation

Precautionary statements

P210Keep away from heat/sparks/open flames/hot surfaces. — No smoking.

P233Keep container tightly closed.

P240Ground/bond container and receiving equipment.

P241Use explosion-proof electrical/ventilating/lighting/…/equipment.

P303+P361+P353IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.

P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

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N-Bromosuccinimide Price

Sigma-Aldrich
Product number
424765
Product name
1,3,5-tris(trifluoromethyl)benzene
Purity
97%
Packaging
1g
Price
$93.5
Updated
2024/03/01
Sigma-Aldrich
Product number
424765
Product name
1,3,5-tris(trifluoromethyl)benzene
Purity
97%
Packaging
5g
Price
$126
Updated
2024/03/01
TCI Chemical
Product number
T2830
Product name
1,3,5-Tris(trifluoromethyl)benzene
Purity
>98.0%(GC)
Packaging
5g
Price
$133
Updated
2024/03/01
TCI Chemical
Product number
T2830
Product name
1,3,5-Tris(trifluoromethyl)benzene
Purity
>98.0%(GC)
Packaging
25g
Price
$180
Updated
2021/12/16
TRC
Product number
T876700
Product name
1,3,5-Tris(trifluoromethyl)benzene
Packaging
10g
Price
$575
Updated
2021/12/16
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1,3,5-Tris(trifluoromethyl)benzene Chemical Properties,Usage,Production

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.

1,3,5-Tris(trifluoromethyl)benzene Preparation Products And Raw materials

Raw materials

Preparation Products

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View Lastest Price from 1,3,5-Tris(trifluoromethyl)benzene manufacturers

Henan Fengda Chemical Co., Ltd
Product
1,3,5-Tris(trifluoromethyl)benzene 729-81-7
Price
US $100.00-1.00/KG
Min. Order
1KG
Purity
99%
Supply Ability
g-kg-tons, free sample is available
Release date
2023-12-26
Shaanxi Dideu Medichem Co. Ltd
Product
1,3,5-Tris(trifluoromethyl)benzene 729-81-7
Price
US $0.00-0.00/KG
Min. Order
10mg
Purity
99%
Supply Ability
2000tons
Release date
2020-01-16
Zhuozhou Wenxi import and Export Co., Ltd
Product
1,3,5-tris(trifluoromethyl)benzene 729-81-7
Price
US $15.00-10.00/KG
Min. Order
1KG
Purity
99%+ HPLC
Supply Ability
Monthly supply of 1 ton
Release date
2021-06-27

729-81-7, 1,3,5-Tris(trifluoromethyl)benzeneRelated Search:

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  • 1,3,5-Tris(trifluoromethyl)benzene, 97.5%
  • 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
  • Benzene, 1,3,5-tris(trifluoromethyl)-
  • 1,3,5-Tris(trifluoromethyl)benzene ISO 9001：2015 REACH
  • 729-81-7
  • C6H3CF33
  • C9H3F9
  • Aryl
  • C9 to C12
  • Building Blocks
  • Halogenated Hydrocarbons
  • Organic Building Blocks
  • Benzene series
  • C9 to C12
  • Aryl
  • Halogenated Hydrocarbons