chempirical

3-Fluorophenyl isocyanate

C7H4FNOCAS 404-71-7137.11 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
66–68.5 °C (at 29 Torr)
logP
1.79Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
404-71-7
SMILES
O=C=Nc1cccc(F)c1
InChIKey
RIKWVZGZRYDACA-UHFFFAOYSA-N
InChI
InChI=1S/C7H4FNO/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

6 names
  • Benzene, 1-fluoro-3-isocyanato-
  • Isocyanic acid, m-fluorophenyl ester
  • 1-Fluoro-3-isocyanatobenzene
  • Isocyanic acid, 3-fluorophenyl ester
  • m-Fluorophenyl isocyanate
  • 1-Isocyanato-3-fluorobenzene

Work with 3-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

1,3-Diisocyanatobenzene123-61-571 % similar 3-Fluorophenyl isothiocyanate404-72-862 % similar 3-Chlorophenyl isocyanate2909-38-859 % similar Phenyl isocyanate103-71-958 % similar 3-Bromophenyl isocyanate23138-55-857 % similar 3-Methylphenyl isocyanate621-29-457 % similar 3-(Trifluoromethyl)phenyl isocyanate329-01-156 % similar 1,4-Difluoro-2-isocyanatobenzene39718-32-653 % similar

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

Same formula

4-Fluorophenyl isocyanate1195-45-5 2-Cyano-3-fluorophenol140675-43-0 2-Fluorophenyl isocyanate16744-98-2 4-Cyano-2-fluorophenol405-04-9 2-Fluoro-4-hydroxybenzonitrile82380-18-5

Elsewhere

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