chempirical

1-(Bromomethyl)-4-[(trifluoromethyl)thio]benzene

C8H6BrF3SCAS 21101-63-3271.10 g/mol

Open in Covalent MOL file
FFFSBr
Alkyl halideSulfide

Properties

Molecular formula
C8H6BrF3S
Molar mass
271.10 g/mol
Exact mass
269.9326 Da
Melting point
52–52.5 °C
Boiling point
105–106 °C
logP
4.19Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
21101-63-3
SMILES
FC(F)(F)Sc1ccc(CBr)cc1
InChIKey
VAYGJBCOCRVROJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrF3S/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2

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Names and synonyms

5 names
  • Benzene, 1-(bromomethyl)-4-[(trifluoromethyl)thio]-
  • Sulfide, α-bromo-p-tolyl trifluoromethyl
  • 4-(Trifluoromethylthio)benzyl bromide
  • 4-Trifluoromethylsulfanylbenzyl bromide
  • 1-Bromomethyl-4-trifluoromethylsulfanylbenzene

Work with 1-(Bromomethyl)-4-[(trifluoromethyl)thio]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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-(Trifluoromethylthio)benzylamine128273-56-360 % similar 4-[(Trifluoromethyl)thio]benzenemethanol56456-52-160 % similar 4-(Trifluoromethylthio)phenylacetic acid102582-93-450 % similar 4-[(Trifluoromethyl)thio]benzeneacetic acid243977-23-350 % similar 4-[(Trifluoromethyl)thio]benzenamine372-16-750 % similar 4-(Trifluoromethyl)benzyl bromide402-49-350 % similar 1-Chloro-4-[(trifluoromethyl)thio]benzene407-16-950 % similar [(Trifluoromethyl)thio]benzene456-56-450 % similar

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

Elsewhere

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