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2,2,3,3,4,4,5,5-Octafluoropentanoyl Chloride
CAS: 376-71-6 | C5HClF8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
376-71-6
Molecular Formula:
C5HClF8O
Molecular Mass:
264.50 g/mol
Names and Synonyms:
2,2,3,3,4,4,5,5-Octafluoropentanoyl Chloride
Pentanoyl chloride, 2,2,3,3,4,4,5,5-octafluoro-
Valeryl chloride, 2,2,3,3,4,4,5,5-octafluoro-
2,2,3,3,4,4,5,5-Octafluoropentanoyl chloride
2,2,3,3,4,4,5,5-Octafluorovaleryl chloride
Identifiers:
SMILES:
O=C(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChI:
InChI=1S/C5HClF8O/c6-1(15)3(9,10)5(13,14)4(11,12)2(7)8/h2H
Key Properties
Boiling Point
84.5-86.5 °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 | 264.50 g/mol | CAS Common Chemistry |
| 264.49899999999997 g/mol | RDKit | |
| 263.958818092 g/mol | RDKit | |
| Boiling Point | 84.5-86.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C5HClF8O/c6-1(15)3(9,10)5(13,14)4(11,12)2(7)8/h2H | CAS Common Chemistry |
| InChI Key | InChIKey=GMTHNTFUIUGECX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,5,5-Octafluoropentanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.9227999999999996 | RDKit |
| Molar Refractivity | 31.705000000000002 | RDKit |
