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Pentafluoroiodobenzene
CAS: 827-15-6 | C6F5I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
827-15-6
Molecular Formula:
C6F5I
Molecular Mass:
293.96 g/mol
Names and Synonyms:
Pentafluoroiodobenzene
Benzene, 1,2,3,4,5-pentafluoro-6-iodo-
Benzene, pentafluoroiodo-
1,2,3,4,5-Pentafluoro-6-iodobenzene
Pentafluoroiodobenzene
Iodopentafluorobenzene
Iodoperfluorobenzene
2,3,4,5,6-Pentafluoroiodobenzene
Pentafluorophenyl iodide
Perfluoroiodobenzene
NSC 88306
Identifiers:
SMILES:
Fc1c(F)c(F)c(I)c(F)c1F
InChI:
InChI=1S/C6F5I/c7-1-2(8)4(10)6(12)5(11)3(1)9
Key Properties
Boiling Point
166 °C
CAS Common Chemistry
Melting Point
-29 °C
CAS Common Chemistry
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 | 293.96 g/mol | CAS Common Chemistry |
| 293.96000000000004 g/mol | RDKit | |
| 293.8964891 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 | RDKit |
