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Molecule
3-Bromobenzyl Bromide
CAS: 823-78-9 · C7H6Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 823-78-9
- Molecular Formula
- C7H6Br2
- Molecular Mass
- 249.93 g/mol
Identifiers
CAS Registry Number
823-78-9
SMILES
BrCc1cccc(Br)c1
InChI Key
ZPCJPJQUVRIILS-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Br2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
Names and Synonyms
- 3-Bromobenzyl Bromide Synonym
- 1-Bromo-3-(bromomethyl)benzene Synonym
- 3-Bromobenzyl bromide Synonym
- m-Bromobenzyl bromide Synonym
- α,m-Dibromotoluene Synonym
- 3-(Bromomethyl)bromobenzene Synonym
- 1-Bromomethyl-3-bromobenzene Synonym
- Benzene, 1-bromo-3-(bromomethyl)- Synonym
- Toluene, m,α-dibromo- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.93 g/mol | CAS Common Chemistry |
| 249.933 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 |
| 3.344 | RDKit | |
| 3.18 | chempirical lib | |
| Molar Refractivity | 46.77300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 247.883624392 g/mol | RDKit |
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
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MW = 249.93 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6Br2.
