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Ethyl 2-Chloro-2,2-Difluoroacetate
CAS: 383-62-0 | C4H5ClF2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
383-62-0
Molecular Formula:
C4H5ClF2O2
Molecular Mass:
158.53 g/mol
Names and Synonyms:
Ethyl 2-Chloro-2,2-Difluoroacetate
Acetic acid, 2-chloro-2,2-difluoro-, ethyl ester
Acetic acid, chlorodifluoro-, ethyl ester
Ethyl 2-chloro-2,2-difluoroacetate
Ethyl chlorodifluoroacetate
Chlorodifluoroacetic acid ethyl ester
NSC 62664
Difluorochloroacetic acid ethyl ester
Ethyl difluorochloroacetate
Identifiers:
SMILES:
CCOC(=O)C(F)(F)Cl
InChI:
InChI=1S/C4H5ClF2O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
Key Properties
Boiling Point
95.5 °C
CAS Common Chemistry
Density
1.25 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 | 158.53 g/mol | CAS Common Chemistry |
| 158.531 g/mol | RDKit | |
| 157.99461352 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.2471 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Boiling Point | 95.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(F)(F)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClF2O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GVCAWQUJCHZRCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-chloro-2,2-difluoroacetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.3811 | RDKit |
| Molar Refractivity | 27.43299999999999 | RDKit |
