chempirical

4-(Trifluoromethyl)phenyl isocyanate

C8H4F3NOCAS 1548-13-6187.12 g/mol

Open in Covalent MOL file
ONFFF
Alkyl halideIsocyanate

Properties

Molecular formula
C8H4F3NO
Molar mass
187.12 g/mol
Exact mass
187.0245 Da
Density
1.3363 g/mL (at 20 °C)
Boiling point
58–59 °C (at 10 Torr)
logP
2.67Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
1548-13-6
SMILES
O=C=Nc1ccc(C(F)(F)F)cc1
InChIKey
QZTWVDCKDWZCLV-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3NO/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H

Weigh it out

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

Names and synonyms

7 names
  • Benzene, 1-isocyanato-4-(trifluoromethyl)-
  • Isocyanic acid, α,α,α-trifluoro-p-tolyl ester
  • 1-Isocyanato-4-(trifluoromethyl)benzene
  • p-Trifluoromethylphenyl isocyanate
  • α,α,α-Trifluoro-p-tolyl isocyanate
  • Trifluoro-p-tolyl isocyanate
  • p-Trifluorophenyl isocyanate

Work with 4-(Trifluoromethyl)phenyl 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

3,5-Bis(trifluoromethyl)phenyl isocyanate16588-74-266 % similar P-Phenylene diisocyanate104-49-463 % similar 1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene50528-86-457 % similar 4-Fluorophenyl isocyanate1195-45-555 % similar 4-(Trifluoromethoxy)phenyl isocyanate35037-73-155 % similar 4-Chloro-3-(trifluoromethyl)phenyl isocyanate327-78-654 % similar 4-Chlorophenyl isocyanate104-12-152 % similar Phenyl isocyanate103-71-950 % similar

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

Same formula

4-Hydroxy-3-(trifluoromethyl)benzonitrile124811-71-8 2-(Trifluoromethyl)phenyl isocyanate2285-12-3 3-(Trifluoromethyl)phenyl isocyanate329-01-1 4-(Trifluoromethoxy)benzonitrile332-25-2 2-(Trifluoromethoxy)benzonitrile63968-85-4

Elsewhere

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