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Merck
CN

172901

3-(Trifluoromethyl)benzonitrile

99%

Synonym(s):

α,α,α-Trifluoro-m-tolunitrile, 3-Cyanobenzotrifluoride

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About This Item

Linear Formula:
CF3C6H4CN
CAS Number:
368-77-4
Molecular Weight:
171.12
Beilstein:
1868102
EC Number:
206-711-4
MDL number:
MFCD00001807
UNSPSC Code:
12352100
PubChem Substance ID:
24850426
NACRES:
NA.22

Key Documents

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Assay

99%

form

liquid

refractive index

n20/D 1.4575 (lit.)

bp

189 °C (lit.)

mp

16-20 °C (lit.)

density

1.281 g/mL at 25 °C (lit.)

functional group

fluoro
nitrile

SMILES string

FC(F)(F)c1cccc(c1)C#N

InChI

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

InChI key

OGOBINRVCUWLGN-UHFFFAOYSA-N

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Application

3-(Trifluoromethyl)benzonitrile (α, α, α -trifluoro-m-tolunitrile) was used as a reference compound in the determination of the electron affinity of 1,3,5,7-cyclooctatetraene (COT).

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H302 + H312,H335

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Oral - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

10 - Combustible liquids

WGK

WGK 3

Flash Point(F)

161.6 °F - closed cup

Flash Point(C)

72 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
SDBB4682
SDBB4459
SDBB4458
SDBB4455
STBL1465

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Electron affinity of 1, 3, 5, 7-cyclooctatetraene determined by the kinetic method.
Denault JW, et al.
Journal of the American Society For Mass Spectrometry, 9(11), 1141-1145 (1998)

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