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Β-Bromostyrene
CAS: 103-64-0 | C8H7Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-64-0
Molecular Formula:
C8H7Br
Molecular Mass:
183.05 g/mol
Names and Synonyms:
Β-Bromostyrene
Benzene, (2-bromoethenyl)-
Styrene, β-bromo-
(2-Bromoethenyl)benzene
α-Bromo-β-phenylethylene
β-Bromostyrene
ω-Bromostyrene
Bromostyrolene
β-Bromstyrol
Hyacinth base
1-Bromo-2-phenylethene
Bromstyrol
Styryl bromide
(2-Bromovinyl)benzene
1-Bromo-2-phenylethylene
NSC 8047
2-Phenylethenyl bromide
Identifiers:
SMILES:
BrC=Cc1ccccc1
InChI:
InChI=1S/C8H7Br/c9-7-6-8-4-2-1-3-5-8/h1-7H
Key Properties
Boiling Point
112 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
7 °C
CAS Common Chemistry
Density
1.395-1.424 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 | |
| Boiling Point | 112 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC=CC=1C=CC=CC1 | CAS Common Chemistry |
| Density | 1.395-1.424 g/cm3 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7Br/c9-7-6-8-4-2-1-3-5-8/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=YMOONIIMQBGTDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7 °C | CAS Common Chemistry |
| Name | β-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 | 3.052200000000001 | RDKit |
| Molar Refractivity | 44.40300000000002 | RDKit |
