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Diethyl Bromomalonate
CAS: 685-87-0 | C7H11BrO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
685-87-0
Molecular Formula:
C7H11BrO4
Molecular Mass:
239.06 g/mol
Names and Synonyms:
Diethyl Bromomalonate
Propanedioic acid, 2-bromo-, 1,3-diethyl ester
Malonic acid, bromo-, diethyl ester
Propanedioic acid, bromo-, diethyl ester
Diethyl bromomalonate
Diethyl α-bromomalonate
Bromomalonic acid diethyl ester
Ethyl bromomalonate
α-Bromomalonic ester
Diethyl 2-bromomalonate
Diethyl 2-bromopropanedioate
NSC 1985
2-Bromomalonic acid diethyl ester
Diethyl 2-bromo-1,3-propanedioate
Diethyl bromopropanedioate
1,3-Diethyl 2-bromopropanedioate
Identifiers:
SMILES:
CCOC(=O)C(Br)C(=O)OCC
InChI:
InChI=1S/C7H11BrO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
Key Properties
Boiling Point
125-132 °C @ Press: 25 Torr
CAS Common Chemistry
Melting Point
-54 °C
CAS Common Chemistry
Density
1.41 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 | 239.06 g/mol | CAS Common Chemistry |
| 239.06499999999994 g/mol | RDKit | |
| 237.984070932 g/mol | RDKit | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.4138 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 125-132 °C @ Press: 25 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(Br)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H11BrO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FNJVDWXUKLTFFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -54 °C | CAS Common Chemistry |
| Name | Diethyl bromomalonate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 0.8761 | RDKit |
| Molar Refractivity | 45.98100000000002 | RDKit |
