chempirical

3-Fluorophenyl isothiocyanate

C7H4FNSCAS 404-72-8153.17 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
Boiling point
227 °C
logP
2.56Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
404-72-8
SMILES
Fc1cccc(N=C=S)c1
InChIKey
HDBACITVPQEAGG-UHFFFAOYSA-N
InChI
InChI=1S/C7H4FNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H

Weigh it out

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

Names and synonyms

5 names
  • Benzene, 1-fluoro-3-isothiocyanato-
  • Isothiocyanic acid, m-fluorophenyl ester
  • 1-Fluoro-3-isothiocyanatobenzene
  • m-Fluorophenyl isothiocyanate
  • NSC 78432

Work with 3-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Fluorophenyl isocyanate404-71-762 % similar 3-Chlorophenyl isothiocyanate2392-68-960 % similar 3-Bromophenyl isothiocyanate2131-59-158 % similar 3-Methylphenyl isothiocyanate621-30-758 % similar Phenyl isothiocyanate103-72-056 % similar 3,4-Difluorophenyl isothiocyanate113028-75-455 % similar 3-Isothiocyanatobenzonitrile3125-78-855 % similar 3-Ethylphenyl isothiocyanate19241-20-453 % similar

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

Same formula

2-Fluorobenzothiazole1123-98-4 4-Fluorophenyl isothiocyanate1544-68-9 2-Fluorophenyl isothiocyanate38985-64-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook