ChemicalBook > CAS DataBase List > 3,5-Bis(trifluoromethyl)benzonitrile

3,5-Bis(trifluoromethyl)benzonitrile

Product Name
3,5-Bis(trifluoromethyl)benzonitrile
CAS No.
27126-93-8
Chemical Name
3,5-Bis(trifluoromethyl)benzonitrile
Synonyms
MBT-CN;SELI-001;TRIFLUOROMETHYL BENZONITRILE;3,5-Di(trifluoromethyl)benzonitrile;BIS(3,5-TRIFLUOROMETHYL)BENZONITRILE;3,5-BIS(TRIFLUOROMETHYL)BENZONITRILE;3,5-Bis(trifluoromethly)benzonitrile;Benzonitrile, 3,5-bis(trifluoromethyl)-;3,5-Bis(trifluoromethyl)benzonitrile97%;3,5-Bis(trifluoromethyl)benzonitrile 97%
CBNumber
CB8170288
Molecular Formula
C9H3F6N
Formula Weight
239.12
MOL File
27126-93-8.mol
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3,5-Bis(trifluoromethyl)benzonitrile Property

Melting point:
16°C
Boiling point:
155 °C
Density 
1.42 g/mL at 25 °C(lit.)
refractive index 
n20/D 1.4175(lit.)
Flash point:
163 °F
storage temp. 
Keep in dark place,Sealed in dry,Room Temperature
form 
powder to lump to clear liquid
color 
White or Colorless to Almost white or Almost colorless
Specific Gravity
1.420
FreezingPoint 
19.0 to 23.0 ℃
BRN 
3552650
InChI
InChI=1S/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H
InChIKey
CZKHHAOIHXHOSR-UHFFFAOYSA-N
SMILES
C(#N)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
CAS DataBase Reference
27126-93-8(CAS DataBase Reference)
NIST Chemistry Reference
Benzonitrile, 3,5-bis(trifluoromethyl)-(27126-93-8)
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Safety

Hazard Codes 
Xn,T,Xi
Risk Statements 
20/21/22-36/37/38
Safety Statements 
23-26-28-37/39-36/37/39-36/37-36
RIDADR 
3276
WGK Germany 
3
Hazard Note 
Toxic
HazardClass 
6.1
PackingGroup 
III
HS Code 
29269090
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Hazard and Precautionary Statements (GHS)

Symbol(GHS)
Signal word
Warning
Hazard statements

H227Combustible liquid

H302Harmful if swallowed

H312Harmful in contact with skin

H315Causes skin irritation

H319Causes serious eye irritation

H332Harmful if inhaled

H335May cause respiratory irritation

Precautionary statements

P261Avoid breathing dust/fume/gas/mist/vapours/spray.

P264Wash hands thoroughly after handling.

P264Wash skin thouroughly after handling.

P270Do not eat, drink or smoke when using this product.

P271Use only outdoors or in a well-ventilated area.

P280Wear protective gloves/protective clothing/eye protection/face protection.

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

P405Store locked up.

P501Dispose of contents/container to..…

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N-Bromosuccinimide Price

TCI Chemical
Product number
B1896
Product name
3,5-Bis(trifluoromethyl)benzonitrile
Purity
>98.0%(GC)
Packaging
5g
Price
$75
Updated
2025/07/31
TCI Chemical
Product number
B1896
Product name
3,5-Bis(trifluoromethyl)benzonitrile
Purity
>98.0%(GC)
Packaging
25g
Price
$239
Updated
2025/07/31
TRC
Product number
T790648
Product name
3,5-Bis(trifluoromethyl)benzonitrile
Packaging
2.5g
Price
$65
Updated
2021/12/16
AK Scientific
Product number
L440
Product name
3,5-Bis(trifluoromethyl)benzonitrile
Packaging
5g
Price
$21
Updated
2021/12/16
AK Scientific
Product number
J53850
Product name
3,5-Bis(trifluoromethyl)benzonitrile
Packaging
25g
Price
$26
Updated
2021/12/16
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3,5-Bis(trifluoromethyl)benzonitrile Chemical Properties,Usage,Production

Chemical Properties

colorless to light yellow liquid

Uses

3,5-Bis(trifluoromethyl)benzonitrile is a pharmaceutical intermediate compound used in the preparation of Selinexor, a selective nuclear output inhibitor approved for the treatment of relapsed or refractory diffuse large B-cell lymphoma (DLBCL) and multiple myeloma.

Synthesis

22227-26-5

27126-93-8

To a 2L three-necked flask was added 300 g (1.17 mol) of 3,5-bis(trifluoromethyl)benzamide, 183.6 g (0.7 mol) of triphenylphosphine, 107.7 g (0.7 mol) of carbon tetrachloride and 400 ml of tetrahydrofuran. The reaction mixture was heated to 60°C under stirring and maintained for 180 minutes. Upon completion of the reaction, 6 g (0.04 mol) of phosphorus pentoxide was added, followed by a distillation device in a flask and distillation at atmospheric pressure to collect the 155°C fraction, yielding 237.1 g of product. Gas chromatographic analysis showed the fraction to be 3,5-bis(trifluoromethyl)benzonitrile in a yield of 0.99 mol with a target yield of 99.8% (yield: 85%). Examples 17-31 Various (fluoroalkyl)benzene derivatives were prepared according to the same method as in Examples 2-16. In order to improve the purity of the product, Example 17 underwent two crystallization operations and the final distillation step was repeated in the remaining Examples. （The purity, residual halogen content and residual metal content of the (fluoroalkyl)benzene derivatives are summarized in Table 2.

References

[1] Patent: EP1500641, 2005, A1. Location in patent: Page 11
[2] Synthesis (Germany), 2015, vol. 47, # 23, p. 3758 - 3766

3,5-Bis(trifluoromethyl)benzonitrile Preparation Products And Raw materials

Raw materials

Preparation Products

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3,5-Bis(trifluoromethyl)benzonitrile Suppliers

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View Lastest Price from 3,5-Bis(trifluoromethyl)benzonitrile manufacturers

Hebei Chuanghai Biotechnology Co., Ltd
Product
3,5-Bis(trifluoromethyl)benzonitrile 27126-93-8
Price
US $10.00/KG
Min. Order
1KG
Purity
99%
Supply Ability
10 mt
Release date
2025-03-10
Jinan Million Pharmaceutical Co., Ltd
Product
3,5-Bis(trifluoromethyl)benzonitrile 27126-93-8
Price
US $1.00-0.50/kg
Min. Order
1kg
Purity
99%
Supply Ability
200
Release date
2024-03-11
Hebei Zhuanglai Chemical Trading Co Ltd
Product
3,5-bis(trifluoromethyl)benzonitrile 27126-93-8
Price
US $50.00/kg
Min. Order
1kg
Purity
99
Supply Ability
5000
Release date
2024-11-21

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