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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
Names and Synonyms:
3-(Trifluoromethyl)Phenyl Isocyanate
Benzene, 1-isocyanato-3-(trifluoromethyl)-
Isocyanic acid, α,α,α-trifluoro-m-tolyl ester
1-Isocyanato-3-(trifluoromethyl)benzene
m-(Trifluoromethyl)phenyl isocyanate
3-(Trifluoromethyl)phenyl isocyanate
α,α,α-Trifluoro-3-tolyl isocyanate
α,α,α-Trifluoro-m-tolyl isocyanate
1-(Trifluoromethyl)-3-[isocyanato]benzene
Identifiers:
SMILES:
O=C=Nc1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H
Key Properties
Boiling Point
54 °C @ Press: 11 Torr
CAS Common Chemistry
Density
1.35 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.12 g/mol | CAS Common Chemistry |
| 187.11999999999995 g/mol | RDKit | |
| 187.024498408 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.3455 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 54 °C @ Press: 11 Torr | 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 |
| 2 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 2.6727000000000007 | RDKit |
| 2.6727 | RDKit | |
| 1.72 | chempirical lib | |
| Molar Refractivity | 39.22550000000001 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib |
Related
Related molecules
Other compounds with formula C8H4F3NO.
