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Molecule
4-Iodobenzyl Bromide
CAS: 16004-15-2 · C7H6BrI
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16004-15-2
- Molecular Formula
- C7H6BrI
- Molecular Mass
- 296.93 g/mol
Identifiers
CAS Registry Number
16004-15-2
SMILES
BrCc1ccc(I)cc1
InChI Key
BQTRMYJYYNQQGK-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrI/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
Names and Synonyms
- 4-Iodobenzyl Bromide Synonym
- Benzene, 1-(bromomethyl)-4-iodo- Synonym
- Toluene, α-bromo-p-iodo- Synonym
- 1-(Bromomethyl)-4-iodobenzene Synonym
- p-Iodobenzyl bromide Synonym
- 4-Iodobenzyl bromide Synonym
- α-Bromo-p-iodotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.93 g/mol | CAS Common Chemistry |
| 296.933 g/mol | RDKit | |
| Canonical SMILES | BrCC1=CC=C(I)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrI/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BQTRMYJYYNQQGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84.5-85.0 °C | CAS Common Chemistry |
| Name | 4-Iodobenzyl 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 | 3.1861000000000015 | RDKit |
| 3.1861 | RDKit | |
| 3.34 | chempirical lib | |
| Molar Refractivity | 51.79000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 295.86976029199997 g/mol | RDKit |
| Boiling Point | 200-205 °C @ 4 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
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MW = 296.93 g/mol. Edit any field — others recompute live.
