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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 Mass:
148.51 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
Key Properties
Boiling Point
70.6 °C
CAS Common Chemistry
Density
1.36 g/cm³
CAS Common Chemistry
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.51 g/mol | CAS Common Chemistry |
| 148.51100000000002 g/mol | RDKit | |
| 147.990277088 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.3636 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 70.6 °C | CAS Common Chemistry |
| Canonical SMILES | FC(Cl)C(F)(F)OC | CAS Common Chemistry |
| InChI | InChI=1S/C3H4ClF3O/c1-8-3(6,7)2(4)5/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KKXBMWAROXAWSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-1,1,2-trifluoro-1-methoxyethane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.76 | RDKit |
| Molar Refractivity | 22.704999999999995 | RDKit |
