Back to Search
Molecule
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
Identifiers
CAS Registry Number
35037-73-1
SMILES
O=C=Nc1ccc(OC(F)(F)F)cc1
InChI Key
LGPKFIGMLPDYEA-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3NO2/c9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-4H
Names and Synonyms
- 4-(Trifluoromethoxy)Phenyl Isocyanate Synonym
- Benzene, 1-isocyanato-4-(trifluoromethoxy)- Synonym
- 1-Isocyanato-4-(trifluoromethoxy)benzene Synonym
- p-(Trifluoromethoxy)phenyl isocyanate Synonym
- 4-(Trifluoromethoxy)phenyl isocyanate Synonym
- Isocyanato-4-(trifluoromethoxy)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.12 g/mol | CAS Common Chemistry |
| 203.11899999999994 g/mol | RDKit | |
| 203.119 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 203.019413028 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 203.12 g/mol. Edit any field — others recompute live.
