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2-Iodobenzyl Chloride
CAS: 59473-45-9 | C7H6ClI
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59473-45-9
Molecular Formula:
C7H6ClI
Molecular Mass:
252.48 g/mol
Names and Synonyms:
2-Iodobenzyl Chloride
Benzene, 1-(chloromethyl)-2-iodo-
Toluene, α-chloro-o-iodo-
1-(Chloromethyl)-2-iodobenzene
o-Iodobenzyl chloride
2-Iodobenzyl chloride
α-Chloro-o-iodotoluene
1-Chloromethyl-2-iodobenzene
Identifiers:
SMILES:
ClCc1ccccc1I
InChI:
InChI=1S/C7H6ClI/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2
Key Properties
Melting Point
28.5-29.5 °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 | 252.48 g/mol | CAS Common Chemistry |
| 252.48199999999997 g/mol | RDKit | |
| 251.920275872 g/mol | RDKit | |
| Canonical SMILES | ClCC=1C=CC=CC1I | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClI/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FTMNWZHKQGKKAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28.5-29.5 °C | CAS Common Chemistry |
| Name | 2-Iodobenzyl chloride | 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 | 3.030000000000001 | RDKit |
| Molar Refractivity | 48.716000000000015 | RDKit |
