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1-Iodo-2-(Trifluoromethoxy)Benzene
CAS: 175278-00-9 | C7H4F3IO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175278-00-9
Molecular Formula:
C7H4F3IO
Molecular Mass:
288.01 g/mol
Names and Synonyms:
1-Iodo-2-(Trifluoromethoxy)Benzene
Benzene, 1-iodo-2-(trifluoromethoxy)-
1-Iodo-2-(trifluoromethoxy)benzene
2-Iodo-1-trifluoromethoxybenzene
2-Trifluoromethoxy-1-iodobenzene
2-Trifluoromethoxyphenyl iodide
Identifiers:
SMILES:
FC(F)(F)Oc1ccccc1I
InChI:
InChI=1S/C7H4F3IO/c8-7(9,10)12-6-4-2-1-3-5(6)11/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 | 288.01 g/mol | CAS Common Chemistry |
| 288.006 g/mol | RDKit | |
| 287.92589740799997 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)OC=1C=CC=CC1I | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F3IO/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=GYBMJVZOZTVDKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Iodo-2-(trifluoromethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.1898 | RDKit |
| Molar Refractivity | 45.84200000000001 | RDKit |
