chempirical

2-Nitro-4-(trifluoromethyl)benzonitrile

C8H3F3N2O2CAS 778-94-9216.12 g/mol

Open in Covalent MOL file
NFFFN+OO−
Alkyl halideNitrileNitro

Properties

Molecular formula
C8H3F3N2O2
Molar mass
216.12 g/mol
Exact mass
216.0147 Da
Melting point
47–48 °C
Boiling point
156–158 °C (at NaN Torr)
logP
2.49Crippen estimate
Polar surface area
66.9 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
778-94-9
SMILES
N#Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey
BQCWLXXZTCLGSZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-1-5(4-12)7(3-6)13(14)15/h1-3H

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Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • Benzonitrile, 2-nitro-4-(trifluoromethyl)-
  • p-Tolunitrile, α,α,α-trifluoro-2-nitro-
  • 2-Nitro-4-trifluoromethylbenzonitrile
  • NSC 88323
  • 2-Nitro-4-(trifluoromethyl)benzenecarbonitrile

Work with 2-Nitro-4-(trifluoromethyl)benzonitrile

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Nitro-4-(trifluoromethyl)benzeneacetonitrile13544-06-461 % similar 4-Fluoro-3-nitrobenzotrifluoride367-86-260 % similar 1-Chloro-2-nitro-4-(trifluoromethyl)benzene121-17-559 % similar 4-Methyl-2-nitrobenzonitrile26830-95-559 % similar 4-Chloro-2-nitrobenzonitrile34662-32-359 % similar 2-Nitro-4-(trifluoromethyl)aniline400-98-659 % similar 2-Nitro-4-(trifluoromethyl)phenol400-99-759 % similar 2-Nitro-4-(trifluoromethyl)benzaldehyde109466-87-756 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook