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Ethyl Bromodifluoroacetate
CAS: 667-27-6 | C4H5BrF2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
667-27-6
Molecular Formula:
C4H5BrF2O2
Molecular Mass:
202.98 g/mol
Names and Synonyms:
Ethyl Bromodifluoroacetate
Acetic acid, 2-bromo-2,2-difluoro-, ethyl ester
Acetic acid, bromodifluoro-, ethyl ester
Ethyl bromodifluoroacetate
Ethyl 2-bromo-2,2-difluoroacetate
Ethyl difluorobromoacetate
Bromodifluoroacetic acid ethyl ester
2-Bromo-2,2-difluoroacetic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(F)(F)Br
InChI:
InChI=1S/C4H5BrF2O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
Key Properties
Boiling Point
113 °C
CAS Common Chemistry
Density
1.58 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 | 202.98 g/mol | CAS Common Chemistry |
| 202.982 g/mol | RDKit | |
| 201.94409794 g/mol | RDKit | |
| Density | 1.58 g/cm³ | CAS Common Chemistry |
| 1.583 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_bromodifluoroacetate | CAS Common Chemistry |
| Boiling Point | 113 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(F)(F)Br | CAS Common Chemistry |
| InChI | InChI=1S/C4H5BrF2O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IRSJDVYTJUCXRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl bromodifluoroacetate | 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 | 1.5372 | RDKit |
| Molar Refractivity | 30.50699999999999 | RDKit |
