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Molecule
2,2,3,3,4,4,5,5,6,6,7,7,8,8-Tetradecafluoro-1,9-Nonanediol
CAS: 203303-01-9 · C9H6F14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 203303-01-9
- Molecular Formula
- C9H6F14O2
- Molecular Mass
- 412.12 g/mol
Identifiers
CAS Registry Number
203303-01-9
SMILES
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO
InChI Key
XQULMKMNFZLURS-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F14O2/c10-3(11,1-24)5(14,15)7(18,19)9(22,23)8(20,21)6(16,17)4(12,13)2-25/h24-25H,1-2H2
Names and Synonyms
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8-Tetradecafluoro-1,9-Nonanediol Synonym
- 1,9-Nonanediol, 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro- Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8-Tetradecafluoro-1,9-nonanediol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.12 g/mol | CAS Common Chemistry |
| 412.117 g/mol | RDKit | |
| Canonical SMILES | FC(F)(CO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F14O2/c10-3(11,1-24)5(14,15)7(18,19)9(22,23)8(20,21)6(16,17)4(12,13)2-25/h24-25H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XQULMKMNFZLURS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,5,5,6,6,7,7,8,8-Tetradecafluoro-1,9-nonanediol | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 3.4181000000000004 | RDKit |
| 3.4181 | RDKit | |
| Molar Refractivity | 48.80060000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 412.014424512 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.
External Resources
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MW = 412.12 g/mol. Edit any field — others recompute live.
