3-Fluorobenzyl isothiocyanate

C₈H₆FNSCAS 63351-94-0167.20 g/mol

Open in Covalent MOL file

Aryl halide Isothiocyanate

Properties

Molecular formula: C₈H₆FNS
Molar mass: 167.20 g/mol
Exact mass: 167.0205 Da
logP: 2.43Crippen estimate
Polar surface area: 12.4 Å²
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

63351-94-0

SMILES

C1=CC(=CC(=C1)F)CN=C=S

InChIKey

CCKNPKNHNFDGND-UHFFFAOYSA-N

InChI

InChI=1S/C8H6FNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2

Weigh it out

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

Work with 3-Fluorobenzyl 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-Chloro-3-(isothiocyanatomethyl)benzene3694-58-464 % similar Benzyl isothiocyanate622-78-660 % similar 1-Chloro-4-(isothiocyanatomethyl)benzene3694-45-950 % similar 3-Fluorophenyl isothiocyanate404-72-850 % similar 1-Chloro-2-(isothiocyanatomethyl)benzene18967-44-747 % similar 3,4-Dimethoxybenzyl isothiocyanate14596-50-046 % similar 1-(Isothiocyanatomethyl)-4-methylbenzene3694-46-046 % similar 3-Fluorobenzeneacetonitrile501-00-846 % similar

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

Same formula

4-Fluoro-2-isothiocyanato-1-methylbenzene175205-39-7 (4-Fluorophenylthio)acetonitrile18527-21-4 1-Fluoro-4-(isothiocyanatomethyl)benzene2740-88-7 5-Fluoro-2-methylbenzothiazole399-75-7 4-Fluoro-2-methylphenyl isothiocyanate52317-97-2 2-Fluorobenzyl isothiocyanate64382-80-5

Elsewhere

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