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196681

Sigma-Aldrich

4-(Trifluoromethyl)benzonitrile

99%

Synonym(s):

α,α,α-Trifluoro-p-tolunitrile

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About This Item

Linear Formula:
CF3C6H4CN
CAS Number:
455-18-5
Molecular Weight:
171.12
EC Number:
207-239-1
MDL number:
MFCD00001826
UNSPSC Code:
12352100
PubChem Substance ID:
24851784
NACRES:
NA.22

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Quality Level

100

assay

99%

form

solid

refractive index

n20/D 1.4583 (lit.)

bp

80-81 °C/20 mmHg (lit.)

mp

39-41 °C (lit.)

density

1.278 g/mL at 25 °C (lit.)

functional group

fluoro
nitrile

SMILES string

FC(F)(F)c1ccc(cc1)C#N

InChI

1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H

InChI key

DRNJIKRLQJRKMM-UHFFFAOYSA-N

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172901224936250821
4-(Trifluoromethyl)benzonitrile 99%

Sigma-Aldrich

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Sigma-Aldrich

172901

3-(Trifluoromethyl)benzonitrile

4-(Trifluoromethyl)aniline 99%

Sigma-Aldrich

224936

4-(Trifluoromethyl)aniline

4-(Trifluoromethyl)phenyl isocyanate 99%

Sigma-Aldrich

250821

4-(Trifluoromethyl)phenyl isocyanate

assay

99%

assay

99%

assay

99%

assay

99%

Quality Level

100

Quality Level

100

Quality Level

200

Quality Level

100

refractive index

n20/D 1.4583 (lit.)

refractive index

n20/D 1.4575 (lit.)

refractive index

n20/D 1.483 (lit.)

refractive index

n20/D 1.474 (lit.)

form

solid

form

liquid

form

liquid

form

liquid

mp

39-41 °C (lit.)

mp

16-20 °C (lit.)

mp

-

mp

-

bp

80-81 °C/20 mmHg (lit.)

bp

189 °C (lit.)

bp

83 °C/12 mmHg (lit.)

bp

58-59 °C/10 mmHg (lit.)

General description

4-(Trifluoromethyl)benzonitrile is a key intermediate in the synthesis of fluvoxamine[1]. It participates in nickel-catalyzed arylcyanation reaction of 4-octyne[2].

pictograms

FlameExclamation mark
GHS02,GHS07

signalword

Danger

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Flam. Sol. 1

Storage Class

4.1B - Flammable solid hazardous materials

wgk_germany

WGK 3

flash_point_f

161.6 °F - closed cup

flash_point_c

72 °C - closed cup

ppe

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
SDBB5071
STBL0925
STBK9981
STBK4557
STBJ1669

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Yasuhiro Hirata et al.
Journal of the American Chemical Society, 131(31), 10964-10973 (2009-09-03)
Allyl cyanides are found to add across alkynes in the presence of a nickel/P(4-CF(3)-C(6)H(4))(3) catalyst to give polysubstituted 2,5-hexadienenitriles with defined stereo- and regiochemistry. Use of AlMe(2)Cl or AlMe(3) as a Lewis acid cocatalyst accelerates the reaction and expands the
Improving palladium-catalyzed cyanation of aryl halides: development of a state-of-the-art methodology using potassium hexacyanoferrate (II) as cyanating agent.
Schareina T, et al.
Journal of Organometallic Chemistry, 689(24), 4576-4583 (2004)

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