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Molecule
2-Iodobenzyl Chloride
CAS: 59473-45-9 · C7H6ClI
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59473-45-9
- Molecular Formula
- C7H6ClI
- Molecular Mass
- 252.48 g/mol
Identifiers
CAS Registry Number
59473-45-9
SMILES
ClCc1ccccc1I
InChI Key
FTMNWZHKQGKKAU-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClI/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2
Names and Synonyms
- 2-Iodobenzyl Chloride Synonym
- Benzene, 1-(chloromethyl)-2-iodo- Synonym
- Toluene, α-chloro-o-iodo- Synonym
- 1-(Chloromethyl)-2-iodobenzene Synonym
- o-Iodobenzyl chloride Synonym
- 2-Iodobenzyl chloride Synonym
- α-Chloro-o-iodotoluene Synonym
- 1-Chloromethyl-2-iodobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.48 g/mol | CAS Common Chemistry |
| 252.48199999999997 g/mol | RDKit | |
| 252.482 g/mol | RDKit | |
| 252.479 g/mol | chempirical lib | |
| 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 |
| 3.03 | RDKit | |
| 3.15 | chempirical lib | |
| Molar Refractivity | 48.716000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 251.920275872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 252.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClI.
