chempirical

2-(Trifluoromethyl)phenyl isocyanate

C8H4F3NOCAS 2285-12-3187.12 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
Boiling point
70–72 °C (at 20 Torr)
logP
2.67Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
2285-12-3
SMILES
O=C=Nc1ccccc1C(F)(F)F
InChIKey
GZWGTVZRRFPVAS-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3NO/c9-8(10,11)6-3-1-2-4-7(6)12-5-13/h1-4H

Weigh it out

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

Names and synonyms

5 names
  • Benzene, 1-isocyanato-2-(trifluoromethyl)-
  • Isocyanic acid, α,α,α-trifluoro-o-tolyl ester
  • 1-Isocyanato-2-(trifluoromethyl)benzene
  • o-(Trifluoromethyl)phenyl isocyanate
  • α,α,α-Trifluoro-o-tolyl isocyanate

Work with 2-(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

2-Fluorophenyl isocyanate16744-98-253 % similar 1-Iodo-2-isocyanatobenzene128255-31-248 % similar 2-Chlorophenyl isocyanate3320-83-048 % similar 2-Methylphenyl isocyanate614-68-648 % similar 1,5-Naphthalene diisocyanate3173-72-648 % similar 1,2-Bis(trifluoromethyl)benzene433-95-448 % similar 4-Chloro-3-(trifluoromethyl)phenyl isocyanate327-78-647 % similar 2-Biphenyl isocyanate17337-13-247 % 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 3-(Trifluoromethyl)phenyl isocyanate329-01-1 4-(Trifluoromethoxy)benzonitrile332-25-2 2-(Trifluoromethoxy)benzonitrile63968-85-4

Elsewhere

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