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Molecule
(1,2-Dibromoethyl)Benzene
CAS: 93-52-7 · C8H8Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93-52-7
- Molecular Formula
- C8H8Br2
- Molecular Mass
- 263.96 g/mol
Identifiers
CAS Registry Number
93-52-7
SMILES
BrCC(Br)c1ccccc1
InChI Key
SHKKTLSDGJRCTR-UHFFFAOYSA-N
InChI
InChI=1S/C8H8Br2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6H2
Names and Synonyms
- (1,2-Dibromoethyl)Benzene Synonym
- Benzene, (1,2-dibromoethyl)- Synonym
- (1,2-Dibromoethyl)benzene Synonym
- α,β-Dibromoethylbenzene Synonym
- Dowspray 9 Synonym
- 1,2-Dibromo-2-phenylethane Synonym
- 1,2-Dibromo-1-phenylethane Synonym
- 1-Phenyl-1,2-dibromoethane Synonym
- 1,2-Dibromophenylethane Synonym
- vic-Styrene dibromide Synonym
- NSC 62438 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.96 g/mol | CAS Common Chemistry |
| 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 |
| 3.5175 | RDKit | |
| 3.57 | chempirical lib | |
| Molar Refractivity | 51.904000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 261.899274456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 263.96 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8Br2.
