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Molecule
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononanoic Acid
CAS: 76-21-1 · C9H2F16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 76-21-1
- Molecular Formula
- C9H2F16O2
- Molecular Mass
- 446.08 g/mol
Identifiers
CAS Registry Number
76-21-1
SMILES
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChI Key
RARQGXBOCXOJPM-UHFFFAOYSA-N
InChI
InChI=1S/C9H2F16O2/c10-1(11)3(12,13)5(16,17)7(20,21)9(24,25)8(22,23)6(18,19)4(14,15)2(26)27/h1H,(H,26,27)
Names and Synonyms
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononanoic Acid Systematic Name
- Nonanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro- Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononanoic acid Synonym
- 9-H-Hexadecafluorononanoic acid Synonym
- C 5800 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.08 g/mol | CAS Common Chemistry |
| 446.08099999999996 g/mol | RDKit | |
| 446.081 g/mol | RDKit | |
| Boiling Point | 220-230 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H2F16O2/c10-1(11)3(12,13)5(16,17)7(20,21)9(24,25)8(22,23)6(18,19)4(14,15)2(26)27/h1H,(H,26,27) | CAS Common Chemistry |
| InChI Key | InChIKey=RARQGXBOCXOJPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62-68 °C | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.783200000000001 | RDKit |
| 4.7832 | RDKit | |
| Molar Refractivity | 48.2688 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 445.979930824 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 = 446.08 g/mol. Edit any field — others recompute live.
