chempirical

2-Nitro-4-(trifluoromethyl)benzeneacetonitrile

C9H5F3N2O2CAS 13544-06-4230.15 g/mol

Open in Covalent MOL file
NFFFN+OO−
Alkyl halideNitrileNitro

Properties

Molecular formula
C9H5F3N2O2
Molar mass
230.15 g/mol
Exact mass
230.0303 Da
Melting point
37–38 °C
Boiling point
134–138 °C
logP
2.68Crippen estimate
Polar surface area
66.9 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
13544-06-4
SMILES
N#CCc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey
CSRSFUABKGQLSY-UHFFFAOYSA-N
InChI
InChI=1S/C9H5F3N2O2/c10-9(11,12)7-2-1-6(3-4-13)8(5-7)14(15)16/h1-2,5H,3H2

Weigh it out

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

Names and synonyms

5 names
  • Benzeneacetonitrile, 2-nitro-4-(trifluoromethyl)-
  • Acetonitrile, (α,α,α-trifluoro-2-nitro-p-tolyl)-
  • 4-Trifluoromethyl-2-nitrobenzeneacetonitrile
  • (2-Nitro-4-trifluoromethylphenyl)acetonitrile
  • 2-[2-Nitro-4-(trifluoromethyl)phenyl]acetonitrile

Work with 2-Nitro-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

Similar compounds

2-Nitro-4-(trifluoromethyl)benzonitrile778-94-961 % similar 2-Nitrobenzeneacetonitrile610-66-259 % similar 2-Nitro-4-(trifluoromethyl)benzeneacetic acid1735-91-758 % similar 2-Fluoro-4-(trifluoromethyl)benzeneacetonitrile239087-11-756 % similar 4-Fluoro-3-nitrobenzotrifluoride367-86-256 % similar 1-Chloro-2-nitro-4-(trifluoromethyl)benzene121-17-555 % similar 2-Nitro-4-(trifluoromethyl)aniline400-98-655 % similar 2-Nitro-4-(trifluoromethyl)phenol400-99-755 % similar

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

Same formula

2-(Trifluoromethyl)imidazo[1,2-A]pyridine-3-carboxylic acid73221-19-9

Elsewhere

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