chempirical

Pentafluoronitrobenzene

C6F5NO2CAS 880-78-4213.06 g/mol

Open in Covalent MOL file
ON+O−FFFFF
Aryl halideNitro

Properties

Molecular formula
C6F5NO2
Molar mass
213.06 g/mol
Exact mass
212.9849 Da
Boiling point
159.5 °C
logP
2.29Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
880-78-4
SMILES
O=[N+]([O-])c1c(F)c(F)c(F)c(F)c1F
InChIKey
INUOFQAJCYUOJR-UHFFFAOYSA-N
InChI
InChI=1S/C6F5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9

Weigh it out

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

Names and synonyms

6 names
  • Benzene, 1,2,3,4,5-pentafluoro-6-nitro-
  • Benzene, pentafluoronitro-
  • 1,2,3,4,5-Pentafluoro-6-nitrobenzene
  • Nitropentafluorobenzene
  • Perfluoronitrobenzene
  • 2,3,4,5,6-Pentafluoronitrobenzene

Work with Pentafluoronitrobenzene

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

1-Bromo-2,3,4,5-tetrafluoro-6-nitrobenzene5580-83-671 % similar 1,2,3,5-Tetrafluoro-4-nitrobenzene314-41-059 % similar 2,3,4,5-Tetrafluoro-6-nitrobenzoic acid16583-08-757 % similar 1,2,3,4-Tetrafluoro-5-nitrobenzene5580-79-048 % similar 1,3-Difluoro-2-nitrobenzene19064-24-548 % similar 1,3,5-Trifluoro-2-nitrobenzene315-14-046 % similar 3,4,5-Trifluoronitrobenzene66684-58-046 % similar 1,2,4,5-Tetramethyl-3,6-dinitrobenzene5465-13-446 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook