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4-Iodobenzyl Bromide
CAS: 16004-15-2 | C7H6BrI
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16004-15-2
Molecular Formula:
C7H6BrI
Molecular Mass:
296.93 g/mol
Names and Synonyms:
4-Iodobenzyl Bromide
Benzene, 1-(bromomethyl)-4-iodo-
Toluene, α-bromo-p-iodo-
1-(Bromomethyl)-4-iodobenzene
p-Iodobenzyl bromide
4-Iodobenzyl bromide
α-Bromo-p-iodotoluene
Identifiers:
SMILES:
BrCc1ccc(I)cc1
InChI:
InChI=1S/C7H6BrI/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
Key Properties
Boiling Point
200-205 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
84.5-85.0 °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 | 296.93 g/mol | CAS Common Chemistry |
| 296.933 g/mol | RDKit | |
| 295.86976029199997 g/mol | RDKit | |
| Boiling Point | 200-205 °C @ Press: 4 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 51.79000000000002 | RDKit |
