chempirical

4-[(Trifluoromethyl)sulfanyl]benzaldehyde

C8H5F3OSCAS 4021-50-5206.18 g/mol

Open in Covalent MOL file
OSFFF
AldehydeAlkyl halideSulfide

Properties

Molecular formula
C8H5F3OS
Molar mass
206.18 g/mol
Exact mass
206.0013 Da
logP
3.11Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
4021-50-5
SMILES
C1=CC(=CC=C1C=O)SC(F)(F)F
InChIKey
OPAXHVNZGUGCKW-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3OS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-5H

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Names and synonyms

1 names
  • 4-(Trifluoromethylthio)benzaldehyde

Work with 4-[(Trifluoromethyl)sulfanyl]benzaldehyde

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

4-(Trifluoromethylthio)bromobenzene333-47-150 % similar 4-(Methylthio)benzaldehyde3446-89-750 % similar 4-[(Trifluoromethyl)thio]benzenamine372-16-750 % similar 1-Chloro-4-[(trifluoromethyl)thio]benzene407-16-950 % similar 4-(Trifluoromethyl)benzaldehyde455-19-650 % similar [(Trifluoromethyl)thio]benzene456-56-450 % similar 4-(Trifluoromethylthio)phenol461-84-750 % similar 1,4-Benzenedicarboxaldehyde623-27-850 % similar

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

Same formula

2-(Trifluoromethylthio)benzaldehyde57830-48-5

Elsewhere

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