Back to Search
Molecule
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
Identifiers
CAS Registry Number
611-17-6
SMILES
Clc1ccccc1CBr
InChI Key
PURSZYWBIQIANP-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrCl/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2
Names and Synonyms
- 2-Chlorobenzyl Bromide Systematic Name
- Benzene, 1-(bromomethyl)-2-chloro- Synonym
- Toluene, α-bromo-o-chloro- Synonym
- 1-(Bromomethyl)-2-chlorobenzene Synonym
- 2-Chlorobenzyl bromide Synonym
- o-Chlorobenzyl bromide Synonym
- α-Bromo-o-chlorotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.48 g/mol | CAS Common Chemistry |
| 205.48199999999997 g/mol | RDKit | |
| 205.482 g/mol | RDKit | |
| 205.479 g/mol | chempirical lib | |
| 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 |
| 3.2349 | RDKit | |
| 2.98 | chempirical lib | |
| Molar Refractivity | 44.08300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 203.934139972 g/mol | RDKit |
| Boiling Point | 120 °C @ 10 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 205.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BrCl.
