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Perfluorooctanoyl Chloride
CAS: 335-64-8 | C8ClF15O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
335-64-8
Molecular Formula:
C8ClF15O
Molecular Mass:
432.51 g/mol
Names and Synonyms:
Perfluorooctanoyl Chloride
Octanoyl chloride, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-
Octanoyl chloride, pentadecafluoro-
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoyl chloride
Perfluorooctanoic acid chloride
Perfluorooctanoyl chloride
Perfluorocaprylic chloride
n-Perfluorooctanoyl chloride
Pentadecafluorooctanoyl chloride
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoic acid chloride
Perfluorooctanoic chloride
Identifiers:
SMILES:
O=C(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C8ClF15O/c9-1(25)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24
Key Properties
Boiling Point
131 °C
CAS Common Chemistry
Melting Point
74-75 °C @ Solvent: Benzene
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.51 g/mol | CAS Common Chemistry |
| 431.9398156 g/mol | RDKit | |
| Boiling Point | 131 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8ClF15O/c9-1(25)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)24 | CAS Common Chemistry |
| InChI Key | InChIKey=AQQBRCXWZZAFOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74-75 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | Perfluorooctanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.1259000000000015 | RDKit |
| Molar Refractivity | 46.59699999999999 | RDKit |
