Back to Search
2-Chlorobenzyl Bromide
CAS: 611-17-6 | C7H6BrCl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
611-17-6
Molecular Formula:
C7H6BrCl
Molecular Mass:
205.48 g/mol
Names and Synonyms:
2-Chlorobenzyl Bromide
Benzene, 1-(bromomethyl)-2-chloro-
Toluene, α-bromo-o-chloro-
1-(Bromomethyl)-2-chlorobenzene
2-Chlorobenzyl bromide
o-Chlorobenzyl bromide
α-Bromo-o-chlorotoluene
Identifiers:
SMILES:
Clc1ccccc1CBr
InChI:
InChI=1S/C7H6BrCl/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2
Key Properties
Boiling Point
120 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
83-84 °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 | 205.48 g/mol | CAS Common Chemistry |
| 205.48199999999997 g/mol | RDKit | |
| 203.934139972 g/mol | RDKit | |
| Boiling Point | 120 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrCl/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PURSZYWBIQIANP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83-84 °C | CAS Common Chemistry |
| Name | 2-Chlorobenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.2349000000000006 | RDKit |
| Molar Refractivity | 44.08300000000001 | RDKit |
