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Butanoic Acid, 2,4-Dibromo-, Ethyl Ester
CAS: 36847-51-5 | C6H10Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36847-51-5
Molecular Formula:
C6H10Br2O2
Molecular Mass:
273.95 g/mol
Names and Synonyms:
Butanoic Acid, 2,4-Dibromo-, Ethyl Ester
Butanoic acid, 2,4-dibromo-, ethyl ester
Butyric acid, 2,4-dibromo-, ethyl ester
Ethyl 2,4-dibromobutyrate
Ethyl α,γ-dibromobutyrate
Ethyl 2,4-dibromobutanoate
NSC 60691
Identifiers:
SMILES:
CCOC(=O)C(Br)CCBr
InChI:
InChI=1S/C6H10Br2O2/c1-2-10-6(9)5(8)3-4-7/h5H,2-4H2,1H3
Key Properties
Boiling Point
149-150 °C @ Press: 52 Torr
CAS Common Chemistry
Density
1.69 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 |
| 273.95199999999994 g/mol | RDKit | |
| 271.90475376 g/mol | RDKit | |
| Density | 1.69 g/cm³ | CAS Common Chemistry |
| 1.6871 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 149-150 °C @ Press: 52 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(Br)CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C6H10Br2O2/c1-2-10-6(9)5(8)3-4-7/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VNXZZPZKCMJBME-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanoic acid, 2,4-dibromo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.098 | RDKit |
| Molar Refractivity | 47.75900000000002 | RDKit |
