chempirical

1-Isothiocyanato-2-(trifluoromethoxy)benzene

C8H4F3NOSCAS 175205-33-1219.18 g/mol

Open in Covalent MOL file
FFFONS
Alkyl halideEtherIsothiocyanate

Properties

Molecular formula
C8H4F3NOS
Molar mass
219.18 g/mol
Exact mass
218.9966 Da
logP
3.32Crippen estimate
Polar surface area
21.6 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
175205-33-1
SMILES
FC(F)(F)Oc1ccccc1N=C=S
InChIKey
ZFEJYPIWOGCCFS-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3NOS/c9-8(10,11)13-7-4-2-1-3-6(7)12-5-14/h1-4H

Weigh it out

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

Names and synonyms

5 names
  • Benzene, 1-isothiocyanato-2-(trifluoromethoxy)-
  • 1-Isothiocyanato-2-trifluoromethoxybenzene
  • 1-Isothiocyanato-2-[(trifluoromethyl)oxy]benzene
  • 2-(Trifluoromethoxy)phenyl isothiocyanate
  • 2-Isothiocyanatophenyl trifluoromethyl ether

Work with 1-Isothiocyanato-2-(trifluoromethoxy)benzene

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-Ethoxy-2-isothiocyanatobenzene23163-84-053 % similar 2-Fluorophenyl isothiocyanate38985-64-749 % similar 2-(Trifluoromethoxy)benzonitrile63968-85-446 % similar 1-Bromo-2-isothiocyanatobenzene13037-60-046 % similar 2-Trifluoromethoxyaniline1535-75-744 % similar 1-Iodo-2-(trifluoromethoxy)benzene175278-00-944 % similar 2-Methylphenyl isothiocyanate614-69-744 % similar 1-Naphthyl isothiocyanate551-06-443 % similar

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

Same formula

3-(2-Thienyl)-5-(trifluoromethyl)isoxazole175203-89-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook