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1,1′-(1,2-Ethanediyl) Bis(2-Bromoacetate)
CAS: 3785-34-0 | C6H8Br2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3785-34-0
Molecular Formula:
C6H8Br2O4
Molecular Mass:
303.93 g/mol
Names and Synonyms:
1,1′-(1,2-Ethanediyl) Bis(2-Bromoacetate)
Acetic acid, 2-bromo-, 1,1′-(1,2-ethanediyl) ester
Acetic acid, bromo-, ethylene ester
Acetic acid, bromo-, 1,2-ethanediyl ester
Ethylene glycol, bis(bromoacetate)
1,1′-(1,2-Ethanediyl) bis(2-bromoacetate)
Pandurol
Bromoacetic acid 1,2-ethanediyl ester
1,2-Bis(bromoacetoxy)ethane
Ethylene bromoacetate
BBAE
NSC 25854
NSC 406054
Ethylene bis(2-bromoacetate)
Identifiers:
SMILES:
O=C(CBr)OCCOC(=O)CBr
InChI:
InChI=1S/C6H8Br2O4/c7-3-5(9)11-1-2-12-6(10)4-8/h1-4H2
Key Properties
Boiling Point
135-136 °C @ Press: 1.5 Torr
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 | 303.93 g/mol | CAS Common Chemistry |
| 303.93399999999997 g/mol | RDKit | |
| 301.878932936 g/mol | RDKit | |
| Boiling Point | 135-136 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 49.506000000000014 | RDKit |
