chempirical

4-(Trifluoromethylthio)nitrobenzene

C7H4F3NO2SCAS 403-66-7223.17 g/mol

Open in Covalent MOL file
N+OO−SFFF
Alkyl halideNitroSulfide

Properties

Molecular formula
C7H4F3NO2S
Molar mass
223.17 g/mol
Exact mass
222.9915 Da
logP
3.21Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
403-66-7
SMILES
C1=CC(=CC=C1[N+](=O)[O-])SC(F)(F)F
InChIKey
ILLBHPYCTYQBQI-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F3NO2S/c8-7(9,10)14-6-3-1-5(2-4-6)11(12)13/h1-4H

Weigh it out

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

Work with 4-(Trifluoromethylthio)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

Bis(4-nitrophenyl) disulfide100-32-360 % similar p-Nitrophenyl sulfide1223-31-060 % similar 1,4-Dinitrobenzene100-25-456 % similar 4-Nitrobenzotrifluoride402-54-055 % similar 4-Nitrothioanisole701-57-555 % similar 4-Nitrophenyl phenyl sulfide952-97-653 % similar 4-[(4-Nitrophenyl)thio]benzenamine101-59-750 % similar 4,4'-Dinitro-1,1'-biphenyl1528-74-150 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook