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(1,2-Dibromoethyl)Benzene
CAS: 93-52-7 | C8H8Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-52-7
Molecular Formula:
C8H8Br2
Molecular Mass:
263.96 g/mol
Names and Synonyms:
(1,2-Dibromoethyl)Benzene
Benzene, (1,2-dibromoethyl)-
(1,2-Dibromoethyl)benzene
α,β-Dibromoethylbenzene
Dowspray 9
1,2-Dibromo-2-phenylethane
1,2-Dibromo-1-phenylethane
1-Phenyl-1,2-dibromoethane
1,2-Dibromophenylethane
vic-Styrene dibromide
NSC 62438
Identifiers:
SMILES:
BrCC(Br)c1ccccc1
InChI:
InChI=1S/C8H8Br2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6H2
Key Properties
Boiling Point
133 °C
CAS Common Chemistry
Melting Point
75 °C
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 | 263.96 g/mol | CAS Common Chemistry |
| 261.899274456 g/mol | RDKit | |
| Boiling Point | 133 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC(Br)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Br2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SHKKTLSDGJRCTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75 °C | CAS Common Chemistry |
| Name | (1,2-Dibromoethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.517500000000002 | RDKit |
| Molar Refractivity | 51.904000000000025 | RDKit |
