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Molecule
1,6-Diiodoperfluorohexane
CAS: 375-80-4 · C6F12I2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 375-80-4
- Molecular Formula
- C6F12I2
- Molecular Mass
- 553.85 g/mol
Identifiers
CAS Registry Number
375-80-4
SMILES
FC(F)(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I
InChI Key
JOQDDLBOAIKFQX-UHFFFAOYSA-N
InChI
InChI=1S/C6F12I2/c7-1(8,3(11,12)5(15,16)19)2(9,10)4(13,14)6(17,18)20
Names and Synonyms
- 1,6-Diiodoperfluorohexane Systematic Name
- Hexane, 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodo- Synonym
- Hexane, dodecafluoro-1,6-diiodo- Synonym
- 1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-1,6-diiodohexane Synonym
- 1,6-Diiodoperfluorohexane Synonym
- 1,6-Diiodododecafluorohexane Synonym
- Dodecafluoro-1,6-diiodohexane Synonym
- α,ω-Diiodoperfluorohexane Synonym
- 1,6-Iododecafluorohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 553.85 g/mol | CAS Common Chemistry |
| 553.8499999999999 g/mol | RDKit | |
| Canonical SMILES | FC(F)(I)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I | CAS Common Chemistry |
| InChI | InChI=1S/C6F12I2/c7-1(8,3(11,12)5(15,16)19)2(9,10)4(13,14)6(17,18)20 | CAS Common Chemistry |
| InChI Key | InChIKey=JOQDDLBOAIKFQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25 °C | CAS Common Chemistry |
| Name | 1,6-Diiodoperfluorohexane | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.583200000000001 | RDKit |
| 5.5832 | RDKit | |
| Molar Refractivity | 57.721999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 553.78978464 g/mol | RDKit |
| Boiling Point | 102 °C @ 62 Torr | CAS Common Chemistry |
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
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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 = 553.85 g/mol. Edit any field — others recompute live.
