chempirical

4-Bromo-2-(trifluoromethoxy)phenyl isothiocyanate

C8H3BrF3NOSCAS 238742-91-1298.08 g/mol

Open in Covalent MOL file
BrOFFFNS
Alkyl halideAryl halideEtherIsothiocyanate

Properties

Molecular formula
C8H3BrF3NOS
Molar mass
298.08 g/mol
Exact mass
296.9071 Da
logP
4.08Crippen estimate
Polar surface area
21.6 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
238742-91-1
SMILES
C1=CC(=C(C=C1Br)OC(F)(F)F)N=C=S
InChIKey
VXHDHMUZXWITDG-UHFFFAOYSA-N
InChI
InChI=1S/C8H3BrF3NOS/c9-5-1-2-6(13-4-15)7(3-5)14-8(10,11)12/h1-3H

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Names and synonyms

1 names
  • 4-Bromo-1-isothiocyanato-2-(trifluoromethoxy)benzene

Work with 4-Bromo-2-(trifluoromethoxy)phenyl isothiocyanate

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-Isothiocyanato-2-(trifluoromethoxy)benzene175205-33-162 % similar 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene206559-46-859 % similar N-[4-Bromo-2-(trifluoromethoxy)phenyl]acetamide175278-18-956 % similar 4-Bromo-2-(trifluoromethoxy)aniline175278-09-851 % similar 4-Bromo-2-(trifluoromethoxy)iodobenzene175278-12-351 % similar 4-Bromo-2-(trifluoromethoxy)thiophenol175278-15-651 % similar 4-Bromo-1-isothiocyanato-2-methylbenzene19241-38-451 % similar 4-Bromo-2-fluoro-1-(trifluoromethoxy)benzene105529-58-650 % similar

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

Elsewhere

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