chempirical

3-(Trifluoromethyl)phenyl isocyanate

C8H4F3NOCAS 329-01-1187.12 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
1.3455 g/mL (at 20 °C)
Boiling point
54 °C (at 11 Torr)
logP
2.67Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
329-01-1
SMILES
O=C=Nc1cccc(C(F)(F)F)c1
InChIKey
SXJYSIBLFGQAND-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)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-3-(trifluoromethyl)-
  • Isocyanic acid, α,α,α-trifluoro-m-tolyl ester
  • 1-Isocyanato-3-(trifluoromethyl)benzene
  • m-(Trifluoromethyl)phenyl isocyanate
  • α,α,α-Trifluoro-3-tolyl isocyanate
  • α,α,α-Trifluoro-m-tolyl isocyanate
  • 1-(Trifluoromethyl)-3-[isocyanato]benzene

Work with 3-(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 isocyanate16588-74-270 % similar 1,3-Diisocyanatobenzene123-61-561 % similar 1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene50528-86-457 % similar 3-Fluorophenyl isocyanate404-71-756 % similar 4-Chloro-3-(trifluoromethyl)phenyl isocyanate327-78-654 % similar 3,5-Bis(trifluoromethyl)benzene402-31-354 % similar 3-Chlorophenyl isocyanate2909-38-852 % 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 4-(Trifluoromethyl)phenyl isocyanate1548-13-6 2-(Trifluoromethyl)phenyl isocyanate2285-12-3 4-(Trifluoromethoxy)benzonitrile332-25-2 2-(Trifluoromethoxy)benzonitrile63968-85-4

Elsewhere

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