chempirical

4-Nitrobenzotrifluoride

C7H4F3NO2CAS 402-54-0191.11 g/mol

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

Properties

Molecular formula
C7H4F3NO2
Molar mass
191.11 g/mol
Exact mass
191.0194 Da
Melting point
39 °C
Boiling point
82 °C
logP
2.61Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
402-54-0
SMILES
O=[N+]([O-])c1ccc(C(F)(F)F)cc1
InChIKey
XKYLCLMYQDFGKO-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4H

Weigh it out

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

Names and synonyms

12 names
  • Benzene, 1-nitro-4-(trifluoromethyl)-
  • Toluene, α,α,α-trifluoro-p-nitro-
  • 1-Nitro-4-(trifluoromethyl)benzene
  • p-Nitrobenzotrifluoride
  • α,α,α-Trifluoro-p-nitrotoluene
  • 4-(Trifluoromethyl)nitrobenzene
  • p-Nitro(trifluoromethyl)benzene
  • p-(Trifluoromethyl)nitrobenzene
  • 4-(Trifluoromethyl)-1-nitrobenzene
  • 4-Nitro-1-(trifluoromethyl)benzene
  • NSC 159121
  • 4-Nitro(trifluoromethyl)benzene

Work with 4-Nitrobenzotrifluoride

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-Nitro-3,5-bis(trifluoromethyl)benzene328-75-666 % similar 3,5-Dinitrobenzotrifluoride401-99-066 % similar 1,4-Dinitrobenzene100-25-463 % similar 5-Nitrobenzotrifluoride98-46-463 % similar 4,4′-Dinitro-1,1′-biphenyl1528-74-156 % similar 4-Fluoronitrobenzene350-46-955 % similar 3-(Trifluoromethyl)-5-nitrophenol349-57-554 % similar 4-Fluoro-3-nitrobenzotrifluoride367-86-254 % similar

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

Same formula

3-Amino-2,4,5-trifluorobenzoic acid119385-80-7 5-(Trifluoromethyl)nicotinic acid131747-40-5 2-(Trifluoromethyl)isonicotinic acid131747-41-6 6-Trifluoromethyl-2-pyridinecarboxylic acid131747-42-7 2-(Trifluoromethyl)nicotinic acid131747-43-8 3-Amino-2,5,6-trifluorobenzoic acid133622-65-8 6-Trifluoromethylnicotinic acid231291-22-8 2-Nitrobenzotrifluoride384-22-5

Elsewhere

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