4-Fluoro-2-isothiocyanato-1-methylbenzene

C₈H₆FNSCAS 175205-39-7167.20 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

Identifiers

CAS number

175205-39-7

SMILES

Cc1ccc(F)cc1N=C=S

InChIKey

QVCYTKXGZLOVFA-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

2 names

Benzene, 4-fluoro-2-isothiocyanato-1-methyl-
5-Fluoro-2-methylphenyl isothiocyanate

Work with 4-Fluoro-2-isothiocyanato-1-methylbenzene

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

5-Fluoro-2-methylphenyl isocyanate67191-93-965 % similar 1-Bromo-4-fluoro-2-isothiocyanatobenzene175205-35-360 % similar 4-Chloro-2-isothiocyanato-1-methylbenzene19241-36-260 % similar 2-Methylphenyl isothiocyanate614-69-755 % similar 4-Isothiocyanato-1,2-dimethylbenzene19241-17-949 % similar 3-Fluorophenyl isothiocyanate404-72-849 % similar 4-Fluorophenyl isothiocyanate1544-68-948 % similar 4-Fluoro-1,2-dimethylbenzene452-64-248 % similar

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

Same formula

1-Fluoro-4-(isothiocyanatomethyl)benzene2740-88-7 5-Fluoro-2-methylbenzothiazole399-75-7

Elsewhere

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