chempirical

3,5-Dinitrobenzotrifluoride

C7H3F3N2O4CAS 401-99-0236.11 g/mol

Open in Covalent MOL file
ON+O−N+OO−FFF
Alkyl halideNitro

Properties

Molecular formula
C7H3F3N2O4
Molar mass
236.11 g/mol
Exact mass
236.0045 Da
Melting point
49–50 °C
Boiling point
125–127 °C (at 9 Torr)
logP
2.52Crippen estimate
Polar surface area
86.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
401-99-0
SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIKey
QZADIXWDDVQVKM-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F3N2O4/c8-7(9,10)4-1-5(11(13)14)3-6(2-4)12(15)16/h1-3H

Weigh it out

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

Names and synonyms

7 names
  • Benzene, 1,3-dinitro-5-(trifluoromethyl)-
  • Toluene, α,α,α-trifluoro-3,5-dinitro-
  • 1,3-Dinitro-5-(trifluoromethyl)benzene
  • α,α,α-Trifluoro-3,5-dinitrotoluene
  • 3,5-Dinitro-α,α,α-trifluorotoluene
  • 3,5-Dinitro-1-(trifluoromethyl)benzene
  • 1-Trifluoromethyl-3,5-dinitrobenzene

Work with 3,5-Dinitrobenzotrifluoride

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

1-Nitro-3,5-bis(trifluoromethyl)benzene328-75-692 % similar 3-(Trifluoromethyl)-5-nitrophenol349-57-574 % similar 3-Nitro-5-(trifluoromethyl)benzenamine401-94-574 % similar 5-Nitrobenzotrifluoride98-46-468 % similar 3-Nitro-5-(trifluoromethyl)benzoic acid328-80-366 % similar 4-Nitrobenzotrifluoride402-54-066 % similar 1,3,5-Trinitrobenzene99-35-463 % similar 4-Chloro-3,5-dinitrobenzotrifluoride393-75-958 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook