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1,1,2,2-Tetrachloro-3,3,4,4-Tetrafluorocyclobutane
CAS: 336-50-5 | C4Cl4F4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
336-50-5
Molecular Formula:
C4Cl4F4
Molecular Mass:
265.85 g/mol
Names and Synonyms:
1,1,2,2-Tetrachloro-3,3,4,4-Tetrafluorocyclobutane
Cyclobutane, 1,1,2,2-tetrachloro-3,3,4,4-tetrafluoro-
1,1,2,2-Tetrachloro-3,3,4,4-tetrafluorocyclobutane
1,1,2,2-Tetrachlorotetrafluorocyclobutane
NSC 158685
Identifiers:
SMILES:
FC1(F)C(F)(F)C(Cl)(Cl)C1(Cl)Cl
InChI:
InChI=1S/C4Cl4F4/c5-1(6)2(7,8)4(11,12)3(1,9)10
Key Properties
Melting Point
83.2-83.5 °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 | 265.85 g/mol | CAS Common Chemistry |
| 265.848 g/mol | RDKit | |
| 263.8690236 g/mol | RDKit | |
| Canonical SMILES | FC1(F)C(F)(F)C(Cl)(Cl)C1(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4Cl4F4/c5-1(6)2(7,8)4(11,12)3(1,9)10 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWDCJLJWIQMWBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83.2-83.5 °C | CAS Common Chemistry |
| Name | 1,1,2,2-Tetrachloro-3,3,4,4-tetrafluorocyclobutane | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.6183999999999994 | RDKit |
| Molar Refractivity | 38.76800000000001 | RDKit |
