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Molecule
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
Identifiers
CAS Registry Number
175278-00-9
SMILES
FC(F)(F)Oc1ccccc1I
InChI Key
GYBMJVZOZTVDKS-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F3IO/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H
Names and Synonyms
- 1-Iodo-2-(Trifluoromethoxy)Benzene Synonym
- Benzene, 1-iodo-2-(trifluoromethoxy)- Synonym
- 1-Iodo-2-(trifluoromethoxy)benzene Synonym
- 2-Iodo-1-trifluoromethoxybenzene Synonym
- 2-Trifluoromethoxy-1-iodobenzene Synonym
- 2-Trifluoromethoxyphenyl iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.01 g/mol | CAS Common Chemistry |
| 288.006 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 |
| 3.16 | chempirical lib | |
| Molar Refractivity | 45.84200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 287.92589740799997 g/mol | RDKit |
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 |
|---|
200 ppm
180
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40
20
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.
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MW = 288.01 g/mol. Edit any field — others recompute live.
