chempirical

2-(Trifluoromethylthio)benzaldehyde

C8H5F3OSCAS 57830-48-5206.18 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

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

Identifiers

CAS number
57830-48-5
SMILES
C1=CC=C(C(=C1)C=O)SC(F)(F)F
InChIKey
JQSKYLMRBFOYTR-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3OS/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-5H

Weigh it out

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

Work with 2-(Trifluoromethylthio)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

2-(tert-Butylthio)benzaldehyde65924-65-463 % similar 2-(Methylthio) benzaldehyde7022-45-953 % similar 2-[(Trifluoromethyl)thio]benzenamine347-55-748 % similar 2-(Trifluoromethyl)benzaldehyde447-61-048 % similar Phthalaldehyde643-79-848 % similar 2-(4-Chlorophenylthio)benzaldehyde107572-07-645 % similar 2-(Trifluoromethylthio)benzyl bromide238403-52-644 % similar 2-Fluorobenzaldehyde446-52-644 % similar

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

Same formula

4-[(Trifluoromethyl)sulfanyl]benzaldehyde4021-50-5

Elsewhere

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