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4-Bromo-1-Butene
CAS: 5162-44-7 | C4H7Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5162-44-7
Molecular Formula:
C4H7Br
Molecular Weight:
135.004 g/mol
Names and Synonyms:
4-Bromo-1-Butene
Allylcarbinyl bromide
4-Bromobutene-1
Homoallyl bromide
3-Butenyl bromide
1-Bromo-3-butene
4-Bromo-1-butene
1-Butene, 4-bromo-
Identifiers:
SMILES:
C=CCCBr
InChI:
InChI=1S/C4H7Br/c1-2-3-4-5/h2H,1,3-4H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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 |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 135.00 g/mol | Legacy Database |
| density | 1.32 g/cm³ | Legacy Database |
| cas-boiling-point | 98.5 °C None | Legacy Database |
| cas-canonical-smile | BrCCC=C None | Legacy Database |
| cas-density | 1.3230 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7Br/c1-2-3-4-5/h2H,1,3-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=DMAYBPBPEUFIHJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Bromo-1-butene None | Legacy Database |
| LogP | 1.9574 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.973112324 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.60799999999999 | RDKit |
