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Molecule
1,1,2-Trichloro-2,3,3-Trifluorocyclobutane
CAS: 697-17-6 · C4H2Cl3F3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 697-17-6
- Molecular Formula
- C4H2Cl3F3
- Molecular Mass
- 213.41 g/mol
Identifiers
CAS Registry Number
697-17-6
SMILES
FC1(F)CC(Cl)(Cl)C1(F)Cl
InChI Key
YMUQFZZNJWUHMC-UHFFFAOYSA-N
InChI
InChI=1S/C4H2Cl3F3/c5-2(6)1-3(8,9)4(2,7)10/h1H2
Names and Synonyms
- 1,1,2-Trichloro-2,3,3-Trifluorocyclobutane Systematic Name
- Cyclobutane, 1,1,2-trichloro-2,3,3-trifluoro- Synonym
- 1,1,2-Trichloro-2,3,3-trifluorocyclobutane Synonym
- 1,4,4-Trichloro-1,2,2-trifluorocyclobutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.41 g/mol | CAS Common Chemistry |
| 213.413 g/mol | RDKit | |
| 213.404 g/mol | chempirical lib | |
| Boiling Point | 120-121 °C | CAS Common Chemistry |
| Canonical SMILES | FC1(F)CC(Cl)(Cl)C1(F)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4H2Cl3F3/c5-2(6)1-3(8,9)4(2,7)10/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YMUQFZZNJWUHMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,2-Trichloro-2,3,3-trifluorocyclobutane | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.1039000000000003 | RDKit |
| 3.1039 | RDKit | |
| Molar Refractivity | 33.693000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 211.917417764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 213.41 g/mol. Edit any field — others recompute live.
