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Molecule
1-(2-Bromoethyl)-4-Chlorobenzene
CAS: 6529-53-9 · C8H8BrCl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6529-53-9
- Molecular Formula
- C8H8BrCl
- Molecular Mass
- 219.51 g/mol
Identifiers
CAS Registry Number
6529-53-9
SMILES
Clc1ccc(CCBr)cc1
InChI Key
YAFMYKFAUNCQPU-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BrCl/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5-6H2
Names and Synonyms
- 1-(2-Bromoethyl)-4-Chlorobenzene Synonym
- Benzene, 1-(2-bromoethyl)-4-chloro- Synonym
- 1-(2-Bromoethyl)-4-chlorobenzene Synonym
- p-Chlorophenethyl bromide Synonym
- p-Chloro-β-phenethyl bromide Synonym
- 4-Chlorophenethyl bromide Synonym
- 2-(p-Chlorophenyl)ethyl bromide Synonym
- 1-Bromo-2-(4-chlorophenyl)ethane Synonym
- 1-Chloro-4-(2-bromoethyl)benzene Synonym
- 2-(4-Chlorophenyl)ethyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.51 g/mol | CAS Common Chemistry |
| 219.50900000000001 g/mol | RDKit | |
| 219.509 g/mol | RDKit | |
| 219.506 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1)CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BrCl/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YAFMYKFAUNCQPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Bromoethyl)-4-chlorobenzene | 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 | 3.277400000000002 | RDKit |
| 3.2774 | RDKit | |
| 3.37 | chempirical lib | |
| Molar Refractivity | 48.95000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 217.949790036 g/mol | RDKit |
| Boiling Point | 120-121 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 219.51 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8BrCl.
