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Butanoic Acid, 2,3-Dibromo-, Ethyl Ester
CAS: 609-11-0 | C6H10Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
609-11-0
Molecular Formula:
C6H10Br2O2
Molecular Mass:
273.95 g/mol
Names and Synonyms:
Butanoic Acid, 2,3-Dibromo-, Ethyl Ester
Butanoic acid, 2,3-dibromo-, ethyl ester
Butyric acid, 2,3-dibromo-, ethyl ester
Butyric acid, α,β-dibromo-, Et ester
Ethyl 2,3-dibromobutanoate
Ethyl 2,3-dibromobutyrate
NSC 83552
2,3-Dibromobutyric acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(Br)C(C)Br
InChI:
InChI=1S/C6H10Br2O2/c1-3-10-6(9)5(8)4(2)7/h4-5H,3H2,1-2H3
Key Properties
Boiling Point
103-104 °C @ Press: 17 Torr
CAS Common Chemistry
Melting Point
58.5 °C
CAS Common Chemistry
Density
1.70 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 | 273.95 g/mol | CAS Common Chemistry |
| 273.952 g/mol | RDKit | |
| 271.90475376 g/mol | RDKit | |
| Density | 1.70 g/cm³ | CAS Common Chemistry |
| 1.7014 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 103-104 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(Br)C(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10Br2O2/c1-3-10-6(9)5(8)4(2)7/h4-5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YPZLAXFGOUPECS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58.5 °C | CAS Common Chemistry |
| Name | Butanoic acid, 2,3-dibromo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.0964 | RDKit |
| Molar Refractivity | 47.73700000000002 | RDKit |
