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Molecule
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecafluoro-8-Iodo-2-(Trifluoromethyl)Octane
CAS: 865-77-0 · C9F19I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 865-77-0
- Molecular Formula
- C9F19I
- Molecular Mass
- 595.96 g/mol
Identifiers
CAS Registry Number
865-77-0
SMILES
FC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I
InChI Key
VRJGWRPPKVEMMR-UHFFFAOYSA-N
InChI
InChI=1S/C9F19I/c10-1(7(21,22)23,8(24,25)26)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)9(27,28)29
Names and Synonyms
- 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecafluoro-8-Iodo-2-(Trifluoromethyl)Octane Systematic Name
- Octane, 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-iodo-2-(trifluoromethyl)- Synonym
- Octane, hexadecafluoro-1-iodo-7-(trifluoromethyl)- Synonym
- 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecafluoro-8-iodo-2-(trifluoromethyl)octane Synonym
- Nonadecafluoro-1-iodo-7-methyloctane Synonym
- 1-Iodo-7-(trifluoromethyl)perfluorooctane Synonym
- 1-Iodoperfluoro-7-methyloctane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 595.96 g/mol | CAS Common Chemistry |
| 595.9649999999999 g/mol | RDKit | |
| 595.965 g/mol | RDKit | |
| Boiling Point | 189.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(C(F)(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/C9F19I/c10-1(7(21,22)23,8(24,25)26)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)9(27,28)29 | CAS Common Chemistry |
| InChI Key | InChIKey=VRJGWRPPKVEMMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecafluoro-8-iodo-2-(trifluoromethyl)octane | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.023600000000003 | RDKit |
| 7.0236 | RDKit | |
| Molar Refractivity | 59.650999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 595.87413418 g/mol | RDKit |
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 = 595.96 g/mol. Edit any field — others recompute live.
