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Molecule
Β-Bromostyrene
CAS: 103-64-0 · C8H7Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-64-0
- Molecular Formula
- C8H7Br
- Molecular Mass
- 183.05 g/mol
Identifiers
CAS Registry Number
103-64-0
SMILES
BrC=Cc1ccccc1
InChI Key
YMOONIIMQBGTDU-UHFFFAOYSA-N
InChI
InChI=1S/C8H7Br/c9-7-6-8-4-2-1-3-5-8/h1-7H
Names and Synonyms
- Β-Bromostyrene Synonym
- Benzene, (2-bromoethenyl)- Synonym
- Styrene, β-bromo- Synonym
- (2-Bromoethenyl)benzene Synonym
- α-Bromo-β-phenylethylene Synonym
- β-Bromostyrene Synonym
- ω-Bromostyrene Synonym
- Bromostyrolene Synonym
- β-Bromstyrol Synonym
- Hyacinth base Synonym
- 1-Bromo-2-phenylethene Synonym
- Bromstyrol Synonym
- Styryl bromide Synonym
- (2-Bromovinyl)benzene Synonym
- 1-Bromo-2-phenylethylene Synonym
- NSC 8047 Synonym
- 2-Phenylethenyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.05 g/mol | CAS Common Chemistry |
| 183.048 g/mol | RDKit | |
| 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 |
| 3.0522 | RDKit | |
| Molar Refractivity | 44.40300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 181.973112324 g/mol | RDKit |
| Boiling Point | 112 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 183.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7Br.
