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Molecule
1,1,2,2-Tetrachloro-3,3,4,4-Tetrafluorocyclobutane
CAS: 336-50-5 · C4Cl4F4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 336-50-5
- Molecular Formula
- C4Cl4F4
- Molecular Mass
- 265.85 g/mol
Identifiers
CAS Registry Number
336-50-5
SMILES
FC1(F)C(F)(F)C(Cl)(Cl)C1(Cl)Cl
InChI Key
ZWDCJLJWIQMWBE-UHFFFAOYSA-N
InChI
InChI=1S/C4Cl4F4/c5-1(6)2(7,8)4(11,12)3(1,9)10
Names and Synonyms
- 1,1,2,2-Tetrachloro-3,3,4,4-Tetrafluorocyclobutane Synonym
- Cyclobutane, 1,1,2,2-tetrachloro-3,3,4,4-tetrafluoro- Synonym
- 1,1,2,2-Tetrachloro-3,3,4,4-tetrafluorocyclobutane Synonym
- 1,1,2,2-Tetrachlorotetrafluorocyclobutane Synonym
- NSC 158685 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.85 g/mol | CAS Common Chemistry |
| 265.848 g/mol | RDKit | |
| 265.836 g/mol | chempirical lib | |
| 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 |
| 3.6184 | RDKit | |
| Molar Refractivity | 38.76800000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 263.8690236 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
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.
External Resources
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MW = 265.85 g/mol. Edit any field — others recompute live.
