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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
Names and Synonyms:
2,2,3,3,4,4-Hexafluoropentanedioyl Dichloride
Pentanedioyl dichloride, 2,2,3,3,4,4-hexafluoro-
Glutaryl chloride, hexafluoro-
Pentanedioyl dichloride, hexafluoro-
2,2,3,3,4,4-Hexafluoropentanedioyl dichloride
Perfluoroglutaryl chloride
Hexafluoroglutaryl chloride
Hexafluoroglutaryl dichloride
NSC 41888
Identifiers:
SMILES:
O=C(Cl)C(F)(F)C(F)(F)C(F)(F)C(=O)Cl
InChI:
InChI=1S/C5Cl2F6O2/c6-1(14)3(8,9)5(12,13)4(10,11)2(7)15
Key Properties
Boiling Point
110 °C
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 | 276.95 g/mol | CAS Common Chemistry |
| 276.947 g/mol | RDKit | |
| 275.91795392 g/mol | RDKit | |
| 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 | RDKit |
