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Molecule
1-Chloro-1,2,2-Trifluorocyclobutane
CAS: 661-71-2 · C4H4ClF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 661-71-2
- Molecular Formula
- C4H4ClF3
- Molecular Mass
- 144.52 g/mol
Identifiers
CAS Registry Number
661-71-2
SMILES
FC1(F)CCC1(F)Cl
InChI Key
ZZQYDYODFHABLC-UHFFFAOYSA-N
InChI
InChI=1S/C4H4ClF3/c5-3(6)1-2-4(3,7)8/h1-2H2
Names and Synonyms
- 1-Chloro-1,2,2-Trifluorocyclobutane Synonym
- Cyclobutane, 1-chloro-1,2,2-trifluoro- Synonym
- 1-Chloro-1,2,2-trifluorocyclobutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.52 g/mol | CAS Common Chemistry |
| 144.52300000000002 g/mol | RDKit | |
| 144.523 g/mol | RDKit | |
| Canonical SMILES | FC1(F)CCC1(F)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4H4ClF3/c5-3(6)1-2-4(3,7)8/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZQYDYODFHABLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-1,2,2-trifluorocyclobutane | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.3201 | RDKit |
| Molar Refractivity | 23.872999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 143.995362468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 144.52 g/mol. Edit any field — others recompute live.
