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Molecule
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
Identifiers
CAS Registry Number
36847-51-5
SMILES
CCOC(=O)C(Br)CCBr
InChI Key
VNXZZPZKCMJBME-UHFFFAOYSA-N
InChI
InChI=1S/C6H10Br2O2/c1-2-10-6(9)5(8)3-4-7/h5H,2-4H2,1H3
Names and Synonyms
- Butanoic Acid, 2,4-Dibromo-, Ethyl Ester Systematic Name
- Butanoic acid, 2,4-dibromo-, ethyl ester Synonym
- Butyric acid, 2,4-dibromo-, ethyl ester Synonym
- Ethyl 2,4-dibromobutyrate Synonym
- Ethyl α,γ-dibromobutyrate Synonym
- Ethyl 2,4-dibromobutanoate Synonym
- NSC 60691 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.95 g/mol | CAS Common Chemistry |
| 273.95199999999994 g/mol | RDKit | |
| 273.952 g/mol | RDKit | |
| Density | 1.69 g/cm³ | CAS Common Chemistry |
| 1.6871 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 271.90475376 g/mol | RDKit |
| Boiling Point | 149-150 °C @ 52 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 273.95 g/mol; density = 1.690 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10Br2O2.
