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Molecule
1-Iodo-1H,1H,2H,2H-Perfluorododecane
CAS: 2043-54-1 · C12H4F21I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2043-54-1
- Molecular Formula
- C12H4F21I
- Molecular Mass
- 674.03 g/mol
Identifiers
CAS Registry Number
2043-54-1
SMILES
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI
InChI Key
HVWXRMINOYZYCK-UHFFFAOYSA-N
InChI
InChI=1S/C12H4F21I/c13-3(14,1-2-34)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1-2H2
Names and Synonyms
- 1-Iodo-1H,1H,2H,2H-Perfluorododecane Synonym
- Dodecane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-heneicosafluoro-12-iodo- Synonym
- 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Heneicosafluoro-12-iodododecane Synonym
- 1-(2-Iodoethyl)heneicosafluorodecane Synonym
- 1-Iodo-1H,1H,2H,2H-perfluorododecane Synonym
- Perfluorodecylethyl iodide Synonym
- 2-(Perfluorodecyl)ethyl iodide Synonym
- 1-Iodo-2-(perfluorodecanyl)ethane Synonym
- 1H,1H,2H,2H-Perfluorododecyl iodide Synonym
- 1H,1H,2H,2H-Perfluododecyl iodide Synonym
- 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Henicosafluoro-12-iodododecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 674.03 g/mol | CAS Common Chemistry |
| 674.0259999999998 g/mol | RDKit | |
| 674.026 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI | CAS Common Chemistry |
| InChI | InChI=1S/C12H4F21I/c13-3(14,1-2-34)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HVWXRMINOYZYCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Iodo-1H,1H,2H,2H-perfluorododecane | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.091500000000003 | RDKit |
| 8.0915 | RDKit | |
| Molar Refractivity | 74.082 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 673.902240748 g/mol | RDKit |
| Boiling Point | 108 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 674.03 g/mol. Edit any field — others recompute live.
