chempirical

4-Fluorophenyl isothiocyanate

C7H4FNSCAS 1544-68-9153.17 g/mol

Open in Covalent MOL file
FNS
Aryl halideIsothiocyanate

Properties

Molecular formula
C7H4FNS
Molar mass
153.17 g/mol
Exact mass
153.0048 Da
Melting point
23.5–25.5 °C
Boiling point
222–226 °C (at 740 Torr)
logP
2.56Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
1544-68-9
SMILES
Fc1ccc(N=C=S)cc1
InChIKey
NFIUJHJMCQQYDL-UHFFFAOYSA-N
InChI
InChI=1S/C7H4FNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H

Weigh it out

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

Names and synonyms

6 names
  • Benzene, 1-fluoro-4-isothiocyanato-
  • Isothiocyanic acid, p-fluorophenyl ester
  • 1-Fluoro-4-isothiocyanatobenzene
  • p-Fluorophenyl isothiocyanate
  • NSC 78433
  • 1-Isothiocyanato-4-fluorobenzene

Work with 4-Fluorophenyl 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

Bitoscanate4044-65-971 % similar Phenyl isothiocyanate103-72-056 % similar 4-Fluorophenyl isocyanate1195-45-556 % similar 4-Isothiocyanatobenzenamine15191-25-056 % similar 4-Bromophenyl isothiocyanate1985-12-256 % similar P-Tolyl isothiocyanate622-59-356 % similar 3,4-Difluorophenyl isothiocyanate113028-75-455 % similar 4-Cyanophenyl isothiocyanate2719-32-652 % similar

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

Same formula

2-Fluorobenzothiazole1123-98-4 2-Fluorophenyl isothiocyanate38985-64-7 3-Fluorophenyl isothiocyanate404-72-8

Elsewhere

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