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Molecule
1-(2-Bromoethyl)-2-Chlorobenzene
CAS: 16793-91-2 · C8H8BrCl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16793-91-2
- Molecular Formula
- C8H8BrCl
- Molecular Mass
- 219.51 g/mol
Identifiers
CAS Registry Number
16793-91-2
SMILES
Clc1ccccc1CCBr
InChI Key
AECBVDLERUETKG-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BrCl/c9-6-5-7-3-1-2-4-8(7)10/h1-4H,5-6H2
Names and Synonyms
- 1-(2-Bromoethyl)-2-Chlorobenzene Systematic Name
- Benzene, 1-(2-bromoethyl)-2-chloro- Synonym
- 1-(2-Bromoethyl)-2-chlorobenzene Synonym
- o-Chlorophenethyl bromide Synonym
- 2-Chlorophenethyl bromide Synonym
- 2-(2-Chlorophenyl)ethyl bromide Synonym
- 2-(2-Bromoethyl)chlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.51 g/mol | CAS Common Chemistry |
| 219.50899999999996 g/mol | RDKit | |
| 219.509 g/mol | RDKit | |
| 219.506 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=CC1CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BrCl/c9-6-5-7-3-1-2-4-8(7)10/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AECBVDLERUETKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Bromoethyl)-2-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 | 3.277400000000001 | 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 |
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 = 219.51 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8BrCl.
