chempirical

1,2,3-Trifluoro-4-nitrobenzene

C6H2F3NO2CAS 771-69-7177.08 g/mol

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

Properties

Molecular formula
C6H2F3NO2
Molar mass
177.08 g/mol
Exact mass
177.0038 Da
Boiling point
92 °C (at 20 Torr)
logP
2.01Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
771-69-7
SMILES
O=[N+]([O-])c1ccc(F)c(F)c1F
InChIKey
ARCACZWMYGILNI-UHFFFAOYSA-N
InChI
InChI=1S/C6H2F3NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H

Weigh it out

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Names and synonyms

4 names
  • Benzene, 1,2,3-trifluoro-4-nitro-
  • 2,3,4-Trifluoronitrobenzene
  • 4-Nitro-1,2,3-trifluorobenzene
  • 2,3,4-Trifluoro-1-nitrobenzene

Work with 1,2,3-Trifluoro-4-nitrobenzene

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

1,2-Difluoro-3-nitrobenzene6921-22-872 % similar 2-Chloro-3,4-difluoro-1-nitrobenzene169468-83-169 % similar 2-Chloro-1,3-difluoro-4-nitrobenzene3847-58-369 % similar 1,2,3,4-Tetrafluoro-5-nitrobenzene5580-79-067 % similar 2,5-Difluoronitrobenzene364-74-956 % similar 3-Fluoro-4-nitrophenol394-41-256 % similar 1-Fluoro-2-nitrobenzene1493-27-255 % similar 1-Chloro-2-fluoro-3-nitrobenzene2106-49-255 % similar

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

Same formula

1,2,4-Trifluoro-5-nitrobenzene2105-61-5 1,3,5-Trifluoro-2-nitrobenzene315-14-0 3,4,5-Trifluoronitrobenzene66684-58-0

Elsewhere

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