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Molecule
1,8-Diiodoperfluorooctane
CAS: 335-70-6 · C8F16I2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 335-70-6
- Molecular Formula
- C8F16I2
- Molecular Mass
- 653.86 g/mol
Identifiers
CAS Registry Number
335-70-6
SMILES
FC(F)(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I
InChI Key
SRDQTCUHAMDAMG-UHFFFAOYSA-N
InChI
InChI=1S/C8F16I2/c9-1(10,3(13,14)5(17,18)7(21,22)25)2(11,12)4(15,16)6(19,20)8(23,24)26
Names and Synonyms
- 1,8-Diiodoperfluorooctane Synonym
- Octane, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodo- Synonym
- Octane, hexadecafluoro-1,8-diiodo- Synonym
- 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecafluoro-1,8-diiodooctane Synonym
- 1,8-Diiodoperfluorooctane Synonym
- 1,8-Diiodohexadecafluorooctane Synonym
- α,ω-Diiodoperfluorooctane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 653.86 g/mol | CAS Common Chemistry |
| 653.864 g/mol | RDKit | |
| Canonical SMILES | FC(F)(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I | CAS Common Chemistry |
| InChI | InChI=1S/C8F16I2/c9-1(10,3(13,14)5(17,18)7(21,22)25)2(11,12)4(15,16)6(19,20)8(23,24)26 | CAS Common Chemistry |
| InChI Key | InChIKey=SRDQTCUHAMDAMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75-76 °C | CAS Common Chemistry |
| Name | 1,8-Diiodoperfluorooctane | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.853800000000002 | RDKit |
| 6.8538 | RDKit | |
| Molar Refractivity | 67.61599999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 653.7833975200001 g/mol | RDKit |
| Boiling Point | 95-98 °C @ 0.4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 653.86 g/mol. Edit any field — others recompute live.
