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Molecule
1,4-Dibromo-2-Butene
CAS: 6974-12-5 · C4H6Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6974-12-5
- Molecular Formula
- C4H6Br2
- Molecular Mass
- 213.90 g/mol
Identifiers
CAS Registry Number
6974-12-5
SMILES
BrCC=CCBr
InChI Key
RMXLHIUHKIVPAB-UHFFFAOYSA-N
InChI
InChI=1S/C4H6Br2/c5-3-1-2-4-6/h1-2H,3-4H2
Names and Synonyms
- 1,4-Dibromo-2-Butene Systematic Name
- 2-Butene, 1,4-dibromo- Synonym
- 1,4-Dibromo-2-butene Synonym
- NSC 23187 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.90 g/mol | CAS Common Chemistry |
| 213.89999999999998 g/mol | RDKit | |
| 213.9 g/mol | RDKit | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.3777 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 47-48.2 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC=CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H6Br2/c5-3-1-2-4-6/h1-2H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RMXLHIUHKIVPAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53-54 °C | CAS Common Chemistry |
| Name | 1,4-Dibromo-2-butene | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.3324000000000007 | RDKit |
| 2.3324 | RDKit | |
| Molar Refractivity | 36.72800000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 211.883624392 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
100
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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.
External Resources
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MW = 213.90 g/mol; density = 1.380 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6Br2.
