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Prenyl Bromide
CAS: 870-63-3 | C5H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
870-63-3
Molecular Formula:
C5H9Br
Molecular Mass:
149.03 g/mol
Names and Synonyms:
Prenyl Bromide
2-Butene, 1-bromo-3-methyl-
1-Bromo-3-methyl-2-butene
3-Methyl-2-butenyl bromide
Prenyl bromide
γ,γ-Dimethylallyl bromide
3,3-Dimethylallyl bromide
4-Bromo-2-methyl-2-butene
3-Methylcrotyl bromide
Dimethylallyl bromide
3,3-Dimethallyl bromide
Isoprene hydrobromide
Isoprenyl bromide
3-Methyl-1-bromo-2-butene
3-Methyl-2-buten-1-yl bromide
Identifiers:
SMILES:
CC(C)=CCBr
InChI:
InChI=1S/C5H9Br/c1-5(2)3-4-6/h3H,4H2,1-2H3
Key Properties
Boiling Point
62-64 °C @ Press: 67 Torr
CAS Common Chemistry
Density
1.29 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 | 149.03 g/mol | CAS Common Chemistry |
| 149.031 g/mol | RDKit | |
| 147.988762388 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.2930 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 62-64 °C @ Press: 67 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9Br/c1-5(2)3-4-6/h3H,4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LOYZVRIHVZEDMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Prenyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 2.3475 | RDKit |
| Molar Refractivity | 33.224999999999994 | RDKit |
