4-Fluoro-2-methylphenyl isothiocyanate

C₈H₆FNSCAS 52317-97-2167.20 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: 2.87Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

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

52317-97-2

SMILES

CC1=C(C=CC(=C1)F)N=C=S

InChIKey

WFIPMZZOAIIOOG-UHFFFAOYSA-N

InChI

InChI=1S/C8H6FNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3

Weigh it out

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

Work with 4-Fluoro-2-methylphenyl 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

2,4-Difluoro-1-isothiocyanatobenzene141106-52-764 % similar 1-Isothiocyanato-2,4-dimethylbenzene39842-01-864 % similar 1-Bromo-4-fluoro-2-isothiocyanatobenzene175205-35-360 % similar 4-Bromo-1-isothiocyanato-2-methylbenzene19241-38-460 % similar 4-Chloro-1-isothiocyanato-2-methylbenzene23165-53-960 % similar 2,5-Difluorophenyl isothiocyanate206559-57-159 % similar 2-Methylphenyl isothiocyanate614-69-755 % similar 2-Methyl-4-nitrophenyl isothiocyanate135805-96-851 % 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 3-Fluorobenzyl isothiocyanate63351-94-0 2-Fluorobenzyl isothiocyanate64382-80-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook