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4-(Trifluoromethoxy)Phenyl Isocyanate
CAS: 35037-73-1 | C8H4F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35037-73-1
Molecular Formula:
C8H4F3NO2
Molecular Mass:
203.12 g/mol
Names and Synonyms:
4-(Trifluoromethoxy)Phenyl Isocyanate
Benzene, 1-isocyanato-4-(trifluoromethoxy)-
1-Isocyanato-4-(trifluoromethoxy)benzene
p-(Trifluoromethoxy)phenyl isocyanate
4-(Trifluoromethoxy)phenyl isocyanate
Isocyanato-4-(trifluoromethoxy)benzene
Identifiers:
SMILES:
O=C=Nc1ccc(OC(F)(F)F)cc1
InChI:
InChI=1S/C8H4F3NO2/c9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-4H
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 | 203.12 g/mol | CAS Common Chemistry |
| 203.11899999999994 g/mol | RDKit | |
| 203.019413028 g/mol | RDKit | |
| Canonical SMILES | O=C=NC1=CC=C(OC(F)(F)F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F3NO2/c9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=LGPKFIGMLPDYEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Trifluoromethoxy)phenyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.66 Ų | RDKit |
| LogP | 2.5525 | RDKit |
| Molar Refractivity | 40.90650000000001 | RDKit |
