chempirical

4-(Trifluoromethyl)benzeneacetonitrile

C9H6F3NCAS 2338-75-2185.15 g/mol

Open in Covalent MOL file
NFFF
Alkyl halideNitrile

Properties

Molecular formula
C9H6F3N
Molar mass
185.15 g/mol
Exact mass
185.0452 Da
Melting point
48 °C
Boiling point
131.5 °C
logP
2.77Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
2338-75-2
SMILES
N#CCc1ccc(C(F)(F)F)cc1
InChIKey
QNKOCFJZJWOXDE-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-7(2-4-8)5-6-13/h1-4H,5H2

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Names and synonyms

9 names
  • Benzeneacetonitrile, 4-(trifluoromethyl)-
  • Acetonitrile, (α,α,α-trifluoro-p-tolyl)-
  • (α,α,α-Trifluoro-p-tolyl)acetonitrile
  • p-(Trifluoromethyl)phenylacetonitrile
  • 4-(Trifluoromethyl)phenylacetonitrile
  • 4-Trifluoromethylbenzeneacetonitrile
  • 4-Trifluoromethylbenzyl cyanide
  • p-Trifluoromethylbenzyl cyanide
  • 2-[4-(Trifluoromethyl)phenyl]acetonitrile

Work with 4-(Trifluoromethyl)benzeneacetonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Same formula

5-(Trifluoromethyl)-1H-indole100846-24-0 [3-(Trifluoromethyl)phenyl]acetonitrile2338-76-3 2-(Trifluoromethyl)benzeneacetonitrile3038-47-9

Elsewhere

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