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Molecule
1-Iodo-3,5-Bis(Trifluoromethyl)Benzene
CAS: 328-73-4 · C8H3F6I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 328-73-4
- Molecular Formula
- C8H3F6I
- Molecular Mass
- 340.00 g/mol
Identifiers
CAS Registry Number
328-73-4
SMILES
FC(F)(F)c1cc(I)cc(C(F)(F)F)c1
InChI Key
VDPIZIZDKPFXLI-UHFFFAOYSA-N
InChI
InChI=1S/C8H3F6I/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H
Names and Synonyms
- 1-Iodo-3,5-Bis(Trifluoromethyl)Benzene Systematic Name
- Benzene, 1-iodo-3,5-bis(trifluoromethyl)- Synonym
- Benzene, 5-iodo-1,3-bis(trifluoromethyl)- Synonym
- 1-Iodo-3,5-bis(trifluoromethyl)benzene Synonym
- 3,5-Bis(trifluoromethyl)iodobenzene Synonym
- 3,5-Bis(trifluoromethyl)phenyl iodide Synonym
- 1,3-Bis(trifluoromethyl)-5-iodobenzene Synonym
- 5-Iodo-1,3-bis(trifluoromethyl)benzene Synonym
- 3,5-Bis(trifluoromethyl)-1-iodobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.00 g/mol | CAS Common Chemistry |
| 340.004 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC(I)=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3F6I/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=VDPIZIZDKPFXLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Iodo-3,5-bis(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.328800000000001 | RDKit |
| 4.3288 | RDKit | |
| 4.71 | chempirical lib | |
| Molar Refractivity | 49.163 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 339.918367416 g/mol | RDKit |
| Boiling Point | 59-61 °C @ 10 Torr | CAS Common Chemistry |
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 = 340.00 g/mol. Edit any field — others recompute live.
