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3-Bromostyrene
CAS: 2039-86-3 | C8H7Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2039-86-3
Molecular Formula:
C8H7Br
Molecular Mass:
183.05 g/mol
Names and Synonyms:
3-Bromostyrene
Benzene, 1-bromo-3-ethenyl-
Styrene, m-bromo-
1-Bromo-3-ethenylbenzene
3-Bromostyrene
m-Bromostyrene
1-Bromo-3-vinylbenzene
3-Vinylbromobenzene
3-Bromovinylbenzene
Identifiers:
SMILES:
C=Cc1cccc(Br)c1
InChI:
InChI=1S/C8H7Br/c1-2-7-4-3-5-8(9)6-7/h2-6H,1H2
Key Properties
Boiling Point
90-94 °C
CAS Common Chemistry
Density
1.41 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 | 183.05 g/mol | CAS Common Chemistry |
| 183.048 g/mol | RDKit | |
| 181.973112324 g/mol | RDKit | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.4059 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 90-94 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=CC(C=C)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7Br/c1-2-7-4-3-5-8(9)6-7/h2-6H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KQJQPCJDKBKSLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromostyrene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.092100000000001 | RDKit |
| Molar Refractivity | 44.23300000000002 | RDKit |
