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Molecule
3,5-Bis(Trifluoromethyl)Phenyl Isocyanate
CAS: 16588-74-2 · C9H3F6NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16588-74-2
- Molecular Formula
- C9H3F6NO
- Molecular Mass
- 255.12 g/mol
Identifiers
CAS Registry Number
16588-74-2
SMILES
O=C=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI Key
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
Names and Synonyms
- 3,5-Bis(Trifluoromethyl)Phenyl Isocyanate Systematic Name
- Benzene, 1-isocyanato-3,5-bis(trifluoromethyl)- Synonym
- Isocyanic acid, α,α,α,α′,α′,α′-hexafluoro-3,5-xylyl ester Synonym
- 1-Isocyanato-3,5-bis(trifluoromethyl)benzene Synonym
- 3,5-Bis(trifluoromethyl)phenyl isocyanate Synonym
- 3,5-Di(trifluoromethyl)phenyl isocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.12 g/mol | CAS Common Chemistry |
| 255.11699999999993 g/mol | RDKit | |
| 255.117 g/mol | RDKit | |
| Canonical SMILES | O=C=NC=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H3F6NO/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=NRSSOFNMWSJECS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Bis(trifluoromethyl)phenyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 3.6915000000000004 | RDKit |
| 3.6915 | RDKit | |
| Molar Refractivity | 44.2275 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 255.011883036 g/mol | RDKit |
| Boiling Point | 63 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 255.12 g/mol. Edit any field — others recompute live.
