196681
4-(Trifluoromethyl)benzonitrile
99%
Synonym(s):
α,α,α-Trifluoro-p-tolunitrile
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About This Item
Linear Formula:
CF3C6H4CN
CAS Number:
Molecular Weight:
171.12
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
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Quality Level
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.)
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
General description
4-(Trifluoromethyl)benzonitrile is a key intermediate in the synthesis of fluvoxamine. It participates in nickel-catalyzed arylcyanation reaction of 4-octyne.
Signal Word
Danger
Hazard Statements
Precautionary Statements
Hazard Classifications
Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Flam. Sol. 1
Storage Class Code
4.1B - Flammable solid hazardous materials
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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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
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Schareina T, et al.
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