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27126-93-8

27126-93-8 Structure

27126-93-8 Structure
IdentificationMore
[Name]

3,5-Bis(trifluoromethyl)benzonitrile
[CAS]

27126-93-8
[Synonyms]

3,5-BIS(TRIFLUOROMETHYL)BENZONITRILE
3,5-Di(trifluoromethyl)benzonitrile
BIS(3,5-TRIFLUOROMETHYL)BENZONITRILE
MBT-CN
3,5-di(trifluoromethyl)-benzonitrile radical
3 5-BIS(TRIFLUOROMETHYL)BENZONITRILE 9&
3,5-Bis(trifluoromethyl)benzonitrile 97%
3,5-Bis(trifluoromethyl)benzonitrile97%
TRIFLUOROMETHYL BENZONITRILE
Benzonitrile, 3,5-bis(trifluoromethyl)-
[EINECS(EC#)]

248-240-7
[Molecular Formula]

C9H3F6N
[MDL Number]

MFCD00000379
[Molecular Weight]

239.12
[MOL File]

27126-93-8.mol
Chemical PropertiesBack Directory
[Appearance]

colorless to light yellow liquid
[Melting point ]

16°C
[Boiling point ]

155 °C
[density ]

1.42 g/mL at 25 °C(lit.)
[refractive index ]

n20/D 1.4175(lit.)
[Fp ]

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)
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302+H312+H332-H315-H319-H227-H302-H312-H332-H335
[Precautionary statements ]

P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501-P210e-P305+P351+P338-P405-P501a
[Hazard Codes ]

Xn,T,Xi
[Risk Statements ]

R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S28:After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer) .
S37/39:Wear suitable gloves and eye/face protection .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S36/37:Wear suitable protective clothing and gloves .
S36:Wear suitable protective clothing .
[RIDADR ]

3276
[WGK Germany ]

3
[Hazard Note ]

Toxic
[HazardClass ]

6.1
[PackingGroup ]

III
[HS Code ]

29269090
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

3,5-Bis(trifluoromethyl)benzonitrile(27126-93-8).msds
Hazard InformationBack Directory
[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]

3,5-Di(trifluoromethyl)benzamide

22227-26-5

3,5-Bis(trifluoromethyl)benzonitrile

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
Spectrum DetailBack Directory
[Spectrum Detail]

3,5-Bis(trifluoromethyl)benzonitrile(27126-93-8)MS
3,5-Bis(trifluoromethyl)benzonitrile(27126-93-8)1HNMR
3,5-Bis(trifluoromethyl)benzonitrile(27126-93-8)13CNMR
3,5-Bis(trifluoromethyl)benzonitrile(27126-93-8)IR1
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

3,5-Bis(trifluoromethyl)benzonitrile, 97%(27126-93-8)
[Alfa Aesar]

3,5-Bis(trifluoromethyl)benzonitrile, 98%(27126-93-8)
[Sigma Aldrich]

27126-93-8(sigmaaldrich)
[TCI AMERICA]

3,5-Bis(trifluoromethyl)benzonitrile,>96.0%(GC)(27126-93-8)
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