chempirical

4-Fluorophenyl isocyanate

C7H4FNOCAS 1195-45-5137.11 g/mol

Open in Covalent MOL file
ONF
Aryl halideIsocyanate

Properties

Molecular formula
C7H4FNO
Molar mass
137.11 g/mol
Exact mass
137.0277 Da
Boiling point
68 °C (at 15 Torr)
logP
1.79Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
1195-45-5
SMILES
O=C=Nc1ccc(F)cc1
InChIKey
DSVGFKBFFICWLZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4FNO/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

8 names
  • Benzene, 1-fluoro-4-isocyanato-
  • Isocyanic acid, p-fluorophenyl ester
  • 1-Fluoro-4-isocyanatobenzene
  • p-Fluorophenyl isocyanate
  • p-Fluorobenzene isocyanate
  • 4-Fluoroisocyanatobenzene
  • NSC 82348
  • 4-Fluoro-1-isocyanatobenzene

Work with 4-Fluorophenyl isocyanate

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

P-Phenylene diisocyanate104-49-471 % similar 4-Chlorophenyl isocyanate104-12-158 % similar Phenyl isocyanate103-71-956 % similar Methylene diphenyl diisocyanate101-68-856 % similar 4-Fluorophenyl isothiocyanate1544-68-956 % similar 4,4′,4′′-Triphenylmethane triisocyanate2422-91-556 % similar 4-Bromophenyl isocyanate2493-02-956 % similar 4-Methylphenyl isocyanate622-58-256 % similar

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

Same formula

2-Cyano-3-fluorophenol140675-43-0 2-Fluorophenyl isocyanate16744-98-2 3-Fluorophenyl isocyanate404-71-7 4-Cyano-2-fluorophenol405-04-9 2-Fluoro-4-hydroxybenzonitrile82380-18-5

Elsewhere

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