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3-Bromobenzyl Bromide
CAS: 823-78-9 | C7H6Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
823-78-9
Molecular Formula:
C7H6Br2
Molecular Mass:
249.93 g/mol
Names and Synonyms:
3-Bromobenzyl Bromide
1-Bromo-3-(bromomethyl)benzene
3-Bromobenzyl bromide
m-Bromobenzyl bromide
α,m-Dibromotoluene
3-(Bromomethyl)bromobenzene
1-Bromomethyl-3-bromobenzene
Benzene, 1-bromo-3-(bromomethyl)-
Toluene, m,α-dibromo-
Identifiers:
SMILES:
BrCc1cccc(Br)c1
InChI:
InChI=1S/C7H6Br2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
Key Properties
Melting Point
39-41 °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 | 249.93 g/mol | CAS Common Chemistry |
| 249.933 g/mol | RDKit | |
| 247.883624392 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=CC(=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Br2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZPCJPJQUVRIILS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39-41 °C | CAS Common Chemistry |
| Name | 3-Bromobenzyl 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 | 3.344000000000001 | RDKit |
| Molar Refractivity | 46.77300000000002 | RDKit |
