chempirical

1-Fluoro-4-(1-isothiocyanatoethyl)benzene

C9H8FNSCAS 182565-27-1181.23 g/mol

Open in Covalent MOL file
FNS
Aryl halideIsothiocyanate

Properties

Molecular formula
C9H8FNS
Molar mass
181.23 g/mol
Exact mass
181.0361 Da
logP
2.99Crippen estimate
Polar surface area
12.4 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
182565-27-1
SMILES
CC(C1=CC=C(C=C1)F)N=C=S
InChIKey
JXMBAXGHCKMDES-UHFFFAOYSA-N
InChI
InChI=1S/C9H8FNS/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3

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Names and synonyms

1 names
  • 4-Fluoro-alpha-methylbenzyl isothiocyanate

Work with 1-Fluoro-4-(1-isothiocyanatoethyl)benzene

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-Isothiocyanatoethyl)benzene32393-32-165 % similar 4-Fluorophenyl isothiocyanate1544-68-945 % similar 1-Fluoro-4-(isothiocyanatomethyl)benzene2740-88-742 % similar (R)-1-(4-Fluorophenyl)ethanol101219-68-541 % similar (-)-1-(4-Fluorophenyl)ethanol101219-73-241 % similar (+)-1-(4-Fluorophenyl)ethylamine374898-01-841 % similar 1-(4-Fluorophenyl)ethylamine403-40-741 % similar 1-(4-Fluorophenyl)ethanol403-41-841 % similar

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

Elsewhere

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