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Molecule
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
Identifiers
CAS Registry Number
335-64-8
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 Key
AQQBRCXWZZAFOK-UHFFFAOYSA-N
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
Names and Synonyms
- Perfluorooctanoyl Chloride Synonym
- Octanoyl chloride, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro- Synonym
- Octanoyl chloride, pentadecafluoro- Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoyl chloride Synonym
- Perfluorooctanoic acid chloride Synonym
- Perfluorooctanoyl chloride Synonym
- Perfluorocaprylic chloride Synonym
- n-Perfluorooctanoyl chloride Synonym
- Pentadecafluorooctanoyl chloride Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoic acid chloride Synonym
- Perfluorooctanoic chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.51 g/mol | CAS Common Chemistry |
| 432.507 g/mol | chempirical lib | |
| 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 |
| 5.1259 | RDKit | |
| Molar Refractivity | 46.59699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 431.9398156 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 432.51 g/mol. Edit any field — others recompute live.
