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2-Chloro-1,1,2-Trifluoro-1-Methoxyethane
CAS: 425-87-6 | C3H4ClF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
425-87-6
Molecular Formula:
C3H4ClF3O
Molecular Weight:
148.51100000000002 g/mol
Names and Synonyms:
2-Chloro-1,1,2-Trifluoro-1-Methoxyethane
Ethane, 2-chloro-1,1,2-trifluoro-1-methoxy-
Ether, 2-chloro-1,1,2-trifluoroethyl methyl
2-Chloro-1,1,2-trifluoro-1-methoxyethane
2-Chloro-1,1,2-trifluoroethyl methyl ether
1-Chloro-1,2,2-trifluoro-2-methoxyethane
Identifiers:
SMILES:
COC(F)(F)C(F)Cl
InChI:
InChI=1S/C3H4ClF3O/c1-8-3(6,7)2(4)5/h2H,1H3
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 | 148.51100000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.990277088 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.76 | RDKit |
| molecular_mass | 148.51 g/mol | Legacy Database |
| density | 1.36 g/cm³ | Legacy Database |
| cas-boiling-point | 70.6 °C None | Legacy Database |
| cas-canonical-smile | FC(Cl)C(F)(F)OC None | Legacy Database |
| cas-density | 1.3636 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H4ClF3O/c1-8-3(6,7)2(4)5/h2H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KKXBMWAROXAWSZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Chloro-1,1,2-trifluoro-1-methoxyethane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.704999999999995 | RDKit |
