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Molecule
3-(Trifluoromethyl)Phenyl Isocyanate
CAS: 329-01-1 · C8H4F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 329-01-1
- Molecular Formula
- C8H4F3NO
- Molecular Mass
- 187.12 g/mol
Identifiers
CAS Registry Number
329-01-1
SMILES
O=C=Nc1cccc(C(F)(F)F)c1
InChI Key
SXJYSIBLFGQAND-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H
Names and Synonyms
- 3-(Trifluoromethyl)Phenyl Isocyanate Systematic Name
- Benzene, 1-isocyanato-3-(trifluoromethyl)- Synonym
- Isocyanic acid, α,α,α-trifluoro-m-tolyl ester Synonym
- 1-Isocyanato-3-(trifluoromethyl)benzene Synonym
- m-(Trifluoromethyl)phenyl isocyanate Synonym
- 3-(Trifluoromethyl)phenyl isocyanate Synonym
- α,α,α-Trifluoro-3-tolyl isocyanate Synonym
- α,α,α-Trifluoro-m-tolyl isocyanate Synonym
- 1-(Trifluoromethyl)-3-[isocyanato]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.12 g/mol | CAS Common Chemistry |
| 187.11999999999995 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.3455 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C=NC1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=SXJYSIBLFGQAND-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)phenyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.6727000000000007 | RDKit |
| 2.6727 | RDKit | |
| Molar Refractivity | 39.22550000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 187.024498408 g/mol | RDKit |
| Boiling Point | 54 °C @ 11 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 |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 187.12 g/mol; density = 1.350 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4F3NO.
