Back to Search
Molecule
3-Chlorobenzyl Bromide
CAS: 766-80-3 · C7H6BrCl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 766-80-3
- Molecular Formula
- C7H6BrCl
- Molecular Mass
- 205.48 g/mol
Identifiers
CAS Registry Number
766-80-3
SMILES
Clc1cccc(CBr)c1
InChI Key
LZIYAIRGDHSVED-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrCl/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
Names and Synonyms
- 3-Chlorobenzyl Bromide Synonym
- Benzene, 1-(bromomethyl)-3-chloro- Synonym
- Toluene, α-bromo-m-chloro- Synonym
- 1-(Bromomethyl)-3-chlorobenzene Synonym
- m-Chlorobenzyl bromide Synonym
- 3-Chlorobenzyl bromide Synonym
- α-Bromo-m-chlorotoluene Synonym
- α-Bromo-3-chlorotoluene Synonym
- NSC 60110 Synonym
- 2-(Bromomethyl)-4-chlorobenzene Synonym
- 1-Chloro-3-bromomethylbenzene 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 | ClC1=CC=CC(=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrCl/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LZIYAIRGDHSVED-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15 °C | CAS Common Chemistry |
| Name | 3-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 | 3.2349000000000014 | RDKit |
| 3.2349 | RDKit | |
| 2.98 | chempirical lib | |
| Molar Refractivity | 44.08300000000002 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 | 109 °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.
