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Molecule
1,4-Bis(Bromoacetoxy)-2-Butene
CAS: 20679-58-7 · C8H10Br2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20679-58-7
- Molecular Formula
- C8H10Br2O4
- Molecular Mass
- 329.97 g/mol
Identifiers
CAS Registry Number
20679-58-7
SMILES
O=C(CBr)OCC=CCOC(=O)CBr
InChI Key
SIHKVAXULDBIIY-UHFFFAOYSA-N
InChI
InChI=1S/C8H10Br2O4/c9-5-7(11)13-3-1-2-4-14-8(12)6-10/h1-2H,3-6H2
Names and Synonyms
- 1,4-Bis(Bromoacetoxy)-2-Butene Synonym
- Acetic acid, 2-bromo-, 1,1′-(2-butene-1,4-diyl) ester Synonym
- Acetic acid, bromo-, 2-butenylene ester Synonym
- Acetic acid, bromo-, 2-butene-1,4-diyl ester Synonym
- 2-Butene-1,4-diol, bis(bromoacetate) Synonym
- 1,4-Bis(bromoacetoxy)-2-butene Synonym
- Slimacide V 10 Synonym
- Fennosan F 50 Synonym
- Slimicide BBAB Synonym
- Busan 1210 Synonym
- B 14 Synonym
- NSC 23989 Synonym
- BBAB Synonym
- 2-Butene-1,4-diyl bis(bromoacetate) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.97 g/mol | CAS Common Chemistry |
| 329.972 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 327.894583 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 329.97 g/mol. Edit any field — others recompute live.
