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Perfluoromethylcyclopentane
CAS: 1805-22-7 | C6F12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1805-22-7
Molecular Formula:
C6F12
Molecular Mass:
300.04 g/mol
Names and Synonyms:
Perfluoromethylcyclopentane
Cyclopentane, 1,1,2,2,3,3,4,4,5-nonafluoro-5-(trifluoromethyl)-
Cyclopentane, nonafluoro(trifluoromethyl)-
1,1,2,2,3,3,4,4,5-Nonafluoro-5-(trifluoromethyl)cyclopentane
Nonafluoro(trifluoromethyl)cyclopentane
(Trifluoromethyl)perfluorocyclopentane
Perfluoromethylcyclopentane
Flutec PCI
Identifiers:
SMILES:
FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChI:
InChI=1S/C6F12/c7-1(6(16,17)18)2(8,9)4(12,13)5(14,15)3(1,10)11
Key Properties
Boiling Point
48 °C
CAS Common Chemistry
Melting Point
45 °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 | 300.04 g/mol | CAS Common Chemistry |
| 300.0419999999999 g/mol | RDKit | |
| 299.98083864 g/mol | RDKit | |
| Boiling Point | 48 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6F12/c7-1(6(16,17)18)2(8,9)4(12,13)5(14,15)3(1,10)11 | CAS Common Chemistry |
| InChI Key | InChIKey=BCNXQFASJTYKDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45 °C | CAS Common Chemistry |
| Name | Perfluoromethylcyclopentane | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.8118 | RDKit |
| Molar Refractivity | 29.68200000000001 | RDKit |
