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Molecule
2-Bromo-1-Butene
CAS: 23074-36-4 · C4H7Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23074-36-4
- Molecular Formula
- C4H7Br
- Molecular Mass
- 135.00 g/mol
Identifiers
CAS Registry Number
23074-36-4
SMILES
C=C(Br)CC
InChI Key
HQMXRIGBXOFKIU-UHFFFAOYSA-N
InChI
InChI=1S/C4H7Br/c1-3-4(2)5/h2-3H2,1H3
Names and Synonyms
- 2-Bromo-1-Butene Systematic Name
- 1-Butene, 2-bromo- Synonym
- 2-Bromo-1-butene Synonym
- 2-Bromobutene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.00 g/mol | CAS Common Chemistry |
| 135.004 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.333 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 88 °C | CAS Common Chemistry |
| Canonical SMILES | BrC(=C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7Br/c1-3-4(2)5/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HQMXRIGBXOFKIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -133.4 °C | CAS Common Chemistry |
| Name | 2-Bromo-1-butene | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.3050000000000006 | RDKit |
| 2.305 | RDKit | |
| 2.21 | chempirical lib | |
| Molar Refractivity | 28.35799999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 133.973112324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 135.00 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7Br.
