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Molecule
Pentafluoroiodobenzene
CAS: 827-15-6 · C6F5I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 827-15-6
- Molecular Formula
- C6F5I
- Molecular Mass
- 293.96 g/mol
Identifiers
CAS Registry Number
827-15-6
SMILES
Fc1c(F)c(F)c(I)c(F)c1F
InChI Key
OPYHNLNYCRZOGY-UHFFFAOYSA-N
InChI
InChI=1S/C6F5I/c7-1-2(8)4(10)6(12)5(11)3(1)9
Names and Synonyms
- Pentafluoroiodobenzene Synonym
- Benzene, 1,2,3,4,5-pentafluoro-6-iodo- Synonym
- Benzene, pentafluoroiodo- Synonym
- 1,2,3,4,5-Pentafluoro-6-iodobenzene Synonym
- Pentafluoroiodobenzene Synonym
- Iodopentafluorobenzene Synonym
- Iodoperfluorobenzene Synonym
- 2,3,4,5,6-Pentafluoroiodobenzene Synonym
- Pentafluorophenyl iodide Synonym
- Perfluoroiodobenzene Synonym
- NSC 88306 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.96 g/mol | CAS Common Chemistry |
| 293.96000000000004 g/mol | RDKit | |
| Boiling Point | 166 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C(F)=C(F)C(I)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6F5I/c7-1-2(8)4(10)6(12)5(11)3(1)9 | CAS Common Chemistry |
| InChI Key | InChIKey=OPYHNLNYCRZOGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -29 °C | CAS Common Chemistry |
| Name | Pentafluoroiodobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.9867 | RDKit |
| Molar Refractivity | 38.94899999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 293.8964891 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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
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MW = 293.96 g/mol. Edit any field — others recompute live.
