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Molecule
1,1′-(1,2-Ethanediyl) Bis(2-Bromoacetate)
CAS: 3785-34-0 · C6H8Br2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3785-34-0
- Molecular Formula
- C6H8Br2O4
- Molecular Mass
- 303.93 g/mol
Identifiers
CAS Registry Number
3785-34-0
SMILES
O=C(CBr)OCCOC(=O)CBr
InChI Key
WGHAPLWNJPAJDE-UHFFFAOYSA-N
InChI
InChI=1S/C6H8Br2O4/c7-3-5(9)11-1-2-12-6(10)4-8/h1-4H2
Names and Synonyms
- 1,1′-(1,2-Ethanediyl) Bis(2-Bromoacetate) Synonym
- Acetic acid, 2-bromo-, 1,1′-(1,2-ethanediyl) ester Synonym
- Acetic acid, bromo-, ethylene ester Synonym
- Acetic acid, bromo-, 1,2-ethanediyl ester Synonym
- Ethylene glycol, bis(bromoacetate) Synonym
- 1,1′-(1,2-Ethanediyl) bis(2-bromoacetate) Synonym
- Pandurol Synonym
- Bromoacetic acid 1,2-ethanediyl ester Synonym
- 1,2-Bis(bromoacetoxy)ethane Synonym
- Ethylene bromoacetate Synonym
- BBAE Synonym
- NSC 25854 Synonym
- NSC 406054 Synonym
- Ethylene bis(2-bromoacetate) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.93 g/mol | CAS Common Chemistry |
| 303.93399999999997 g/mol | RDKit | |
| 303.934 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCOC(=O)CBr)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C6H8Br2O4/c7-3-5(9)11-1-2-12-6(10)4-8/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WGHAPLWNJPAJDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-(1,2-Ethanediyl) bis(2-bromoacetate) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 0.8625999999999999 | RDKit |
| 0.8626 | RDKit | |
| Molar Refractivity | 49.506000000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 301.878932936 g/mol | RDKit |
| Boiling Point | 135-136 °C @ 1.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 303.93 g/mol. Edit any field — others recompute live.
