Back to Search
Molecule
1,3-Diethyl 2,2-Dibromopropanedioate
CAS: 631-22-1 · C7H10Br2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 631-22-1
- Molecular Formula
- C7H10Br2O4
- Molecular Mass
- 317.96 g/mol
Identifiers
CAS Registry Number
631-22-1
SMILES
CCOC(=O)C(Br)(Br)C(=O)OCC
InChI Key
PFZYFZRUPFUEOB-UHFFFAOYSA-N
InChI
InChI=1S/C7H10Br2O4/c1-3-12-5(10)7(8,9)6(11)13-4-2/h3-4H2,1-2H3
Names and Synonyms
- 1,3-Diethyl 2,2-Dibromopropanedioate Systematic Name
- Propanedioic acid, 2,2-dibromo-, 1,3-diethyl ester Synonym
- Malonic acid, dibromo-, diethyl ester Synonym
- Propanedioic acid, dibromo-, diethyl ester Synonym
- 1,3-Diethyl 2,2-dibromopropanedioate Synonym
- Diethyl dibromomalonate Synonym
- Ethyl dibromomalonate Synonym
- Bis(ethoxycarbonyl)dibromomethane Synonym
- NSC 6759 Synonym
- 2,2-Dibromomalonic acid diethyl ester Synonym
- Diethyl 2,2-dibromopropanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 317.96 g/mol | CAS Common Chemistry |
| 317.9610000000001 g/mol | RDKit | |
| 317.961 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(Br)(Br)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10Br2O4/c1-3-12-5(10)7(8,9)6(11)13-4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PFZYFZRUPFUEOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diethyl 2,2-dibromopropanedioate | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 |
| 52.6 Ų | RDKit | |
| LogP | 1.5987 | RDKit |
| Molar Refractivity | 53.85100000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 315.89458299999995 g/mol | RDKit |
| Boiling Point | 152-155 °C @ 33 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
Convert
Quick conversion
MW = 317.96 g/mol. Edit any field — others recompute live.
