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Molecule
2,2,3,3,4,4-Hexafluoropentanedioyl Dichloride
CAS: 678-77-3 · C5Cl2F6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 678-77-3
- Molecular Formula
- C5Cl2F6O2
- Molecular Mass
- 276.95 g/mol
Identifiers
CAS Registry Number
678-77-3
SMILES
O=C(Cl)C(F)(F)C(F)(F)C(F)(F)C(=O)Cl
InChI Key
QOLALWJWCONGMG-UHFFFAOYSA-N
InChI
InChI=1S/C5Cl2F6O2/c6-1(14)3(8,9)5(12,13)4(10,11)2(7)15
Names and Synonyms
- 2,2,3,3,4,4-Hexafluoropentanedioyl Dichloride Synonym
- Pentanedioyl dichloride, 2,2,3,3,4,4-hexafluoro- Synonym
- Glutaryl chloride, hexafluoro- Synonym
- Pentanedioyl dichloride, hexafluoro- Synonym
- 2,2,3,3,4,4-Hexafluoropentanedioyl dichloride Synonym
- Perfluoroglutaryl chloride Synonym
- Hexafluoroglutaryl chloride Synonym
- Hexafluoroglutaryl dichloride Synonym
- NSC 41888 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.95 g/mol | CAS Common Chemistry |
| 276.947 g/mol | RDKit | |
| 276.941 g/mol | chempirical lib | |
| Boiling Point | 110 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(F)(F)C(F)(F)C(F)(F)C(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5Cl2F6O2/c6-1(14)3(8,9)5(12,13)4(10,11)2(7)15 | CAS Common Chemistry |
| InChI Key | InChIKey=QOLALWJWCONGMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,3,3,4,4-Hexafluoropentanedioyl dichloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.4231 | RDKit |
| Molar Refractivity | 36.561 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 275.91795392 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 276.95 g/mol. Edit any field — others recompute live.
