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1-(2-Bromoethyl)-4-Chlorobenzene
CAS: 6529-53-9 | C8H8BrCl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6529-53-9
Molecular Formula:
C8H8BrCl
Molecular Mass:
219.51 g/mol
Names and Synonyms:
1-(2-Bromoethyl)-4-Chlorobenzene
Benzene, 1-(2-bromoethyl)-4-chloro-
1-(2-Bromoethyl)-4-chlorobenzene
p-Chlorophenethyl bromide
p-Chloro-β-phenethyl bromide
4-Chlorophenethyl bromide
2-(p-Chlorophenyl)ethyl bromide
1-Bromo-2-(4-chlorophenyl)ethane
1-Chloro-4-(2-bromoethyl)benzene
2-(4-Chlorophenyl)ethyl bromide
Identifiers:
SMILES:
Clc1ccc(CCBr)cc1
InChI:
InChI=1S/C8H8BrCl/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5-6H2
Key Properties
Boiling Point
120-121 °C @ Press: 8 Torr
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 | 219.51 g/mol | CAS Common Chemistry |
| 219.50900000000001 g/mol | RDKit | |
| 217.949790036 g/mol | RDKit | |
| Boiling Point | 120-121 °C @ Press: 8 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 48.95000000000002 | RDKit |
