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Molecule
1-Bromo-2-Butene
CAS: 4784-77-4 · C4H7Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4784-77-4
- Molecular Formula
- C4H7Br
- Molecular Mass
- 135.00 g/mol
Identifiers
CAS Registry Number
4784-77-4
SMILES
CC=CCBr
InChI Key
AVMHMVJVHYGDOO-UHFFFAOYSA-N
InChI
InChI=1S/C4H7Br/c1-2-3-4-5/h2-3H,4H2,1H3
Names and Synonyms
- 1-Bromo-2-Butene Synonym
- 2-Butene, 1-bromo- Synonym
- 1-Bromo-2-butene Synonym
- Crotyl bromide Synonym
- 2-Butenyl bromide Synonym
- Crotonyl bromide Synonym
- 4-Bromo-2-butene Synonym
- NSC 20942 Synonym
- 1-Bromomethylprop-1-ene 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 | 1.34 g/cm³ | CAS Common Chemistry |
| 1.3357 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 104.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7Br/c1-2-3-4-5/h2-3H,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AVMHMVJVHYGDOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2-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 | 1.9574 | RDKit |
| Molar Refractivity | 28.60799999999999 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
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 135.00 g/mol; density = 1.340 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7Br.
