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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 Mass:
135.00 g/mol
Names and Synonyms:
4-Bromo-1-Butene
1-Butene, 4-bromo-
4-Bromo-1-butene
1-Bromo-3-butene
3-Butenyl bromide
Homoallyl bromide
4-Bromobutene-1
Allylcarbinyl bromide
Identifiers:
SMILES:
C=CCCBr
InChI:
InChI=1S/C4H7Br/c1-2-3-4-5/h2H,1,3-4H2
Key Properties
Boiling Point
98.5 °C
CAS Common Chemistry
Density
1.32 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.00 g/mol | CAS Common Chemistry |
| 135.004 g/mol | RDKit | |
| 133.973112324 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.3230 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 98.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7Br/c1-2-3-4-5/h2H,1,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DMAYBPBPEUFIHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-1-butene | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 1.9574 | RDKit |
| Molar Refractivity | 28.60799999999999 | RDKit |
