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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 Weight:
144.52300000000002 g/mol
Names and Synonyms:
1-Chloro-1,2,2-Trifluorocyclobutane
Cyclobutane, 1-chloro-1,2,2-trifluoro-
1-Chloro-1,2,2-trifluorocyclobutane
Identifiers:
SMILES:
FC1(F)CCC1(F)Cl
InChI:
InChI=1S/C4H4ClF3/c5-3(6)1-2-4(3,7)8/h1-2H2
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.52300000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.995362468 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.3201 | RDKit |
| molecular_mass | 144.52 g/mol | Legacy Database |
| cas-canonical-smile | FC1(F)CCC1(F)Cl None | Legacy Database |
| cas-inchi | InChI=1S/C4H4ClF3/c5-3(6)1-2-4(3,7)8/h1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZZQYDYODFHABLC-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Chloro-1,2,2-trifluorocyclobutane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.872999999999994 | RDKit |
