chempirical

3,5-Bis(trifluoromethyl)phenyl isocyanate

C9H3F6NOCAS 16588-74-2255.12 g/mol

Open in Covalent MOL file
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Alkyl halideIsocyanate

Properties

Molecular formula
C9H3F6NO
Molar mass
255.12 g/mol
Exact mass
255.0119 Da
Boiling point
63 °C (at 14 Torr)
logP
3.69Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
16588-74-2
SMILES
O=C=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey
NRSSOFNMWSJECS-UHFFFAOYSA-N
InChI
InChI=1S/C9H3F6NO/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H

Weigh it out

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

Names and synonyms

4 names
  • Benzene, 1-isocyanato-3,5-bis(trifluoromethyl)-
  • Isocyanic acid, α,α,α,α′,α′,α′-hexafluoro-3,5-xylyl ester
  • 1-Isocyanato-3,5-bis(trifluoromethyl)benzene
  • 3,5-Di(trifluoromethyl)phenyl isocyanate

Work with 3,5-Bis(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-(Trifluoromethyl)phenyl isocyanate329-01-170 % similar 4-(Trifluoromethyl)phenyl isocyanate1548-13-666 % similar 1-Chloro-2-isocyanato-4-(trifluoromethyl)benzene50528-86-453 % similar 4-Chloro-3-(trifluoromethyl)phenyl isocyanate327-78-650 % similar 2,2-Bis(4-isocyanatophenyl)hexafluoropropane10224-18-747 % similar 3,5-Dichlorophenyl isocyanate34893-92-047 % similar 3,5-Dimethylphenyl isocyanate54132-75-145 % similar 1,3-Diisocyanatobenzene123-61-545 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook