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1,4-Bis(Bromoacetoxy)-2-Butene
CAS: 20679-58-7 | C8H10Br2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20679-58-7
Molecular Formula:
C8H10Br2O4
Molecular Mass:
329.97 g/mol
Names and Synonyms:
1,4-Bis(Bromoacetoxy)-2-Butene
Acetic acid, 2-bromo-, 1,1′-(2-butene-1,4-diyl) ester
Acetic acid, bromo-, 2-butenylene ester
Acetic acid, bromo-, 2-butene-1,4-diyl ester
2-Butene-1,4-diol, bis(bromoacetate)
1,4-Bis(bromoacetoxy)-2-butene
Slimacide V 10
Fennosan F 50
Slimicide BBAB
Busan 1210
B 14
NSC 23989
BBAB
2-Butene-1,4-diyl bis(bromoacetate)
Identifiers:
SMILES:
O=C(CBr)OCC=CCOC(=O)CBr
InChI:
InChI=1S/C8H10Br2O4/c9-5-7(11)13-3-1-2-4-14-8(12)6-10/h1-2H,3-6H2
Key Properties
Boiling Point
135-136 °C @ Press: 5 x 10-3 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 329.97 g/mol | CAS Common Chemistry |
| 329.972 g/mol | RDKit | |
| 327.894583 g/mol | RDKit | |
| Boiling Point | 135-136 °C @ Press: 5 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=CCOC(=O)CBr)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H10Br2O4/c9-5-7(11)13-3-1-2-4-14-8(12)6-10/h1-2H,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SIHKVAXULDBIIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Bis(bromoacetoxy)-2-butene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 1.4188 | RDKit |
| Molar Refractivity | 58.646000000000015 | RDKit |
