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2-Iodotoluene
CAS: 615-37-2 | C7H7I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-37-2
Molecular Formula:
C7H7I
Molecular Mass:
218.04 g/mol
Names and Synonyms:
2-Iodotoluene
Benzene, 1-iodo-2-methyl-
Toluene, o-iodo-
1-Iodo-2-methylbenzene
o-Methyliodobenzene
o-Iodotoluene
2-Iodotoluene
o-Tolyl iodide
2-Methyl-1-iodobenzene
2-Methyliodobenzene
2-Methylphenyl iodide
o-Methylphenyl iodide
NSC 3774
2-Tolyl iodide
Identifiers:
SMILES:
Cc1ccccc1I
InChI:
InChI=1S/C7H7I/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
Key Properties
Boiling Point
211.5 °C
CAS Common Chemistry
Melting Point
162 °C
CAS Common Chemistry
Density
1.71 g/cm³
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 | 218.04 g/mol | CAS Common Chemistry |
| 218.03699999999998 g/mol | RDKit | |
| 217.959248224 g/mol | RDKit | |
| Density | 1.71 g/cm³ | CAS Common Chemistry |
| 1.7090 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 211.5 °C | CAS Common Chemistry |
| Canonical SMILES | IC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7I/c1-6-4-2-3-5-7(6)8/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RINOYHWVBUKAQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162 °C | CAS Common Chemistry |
| Name | 2-Iodotoluene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.5996200000000007 | RDKit |
| Molar Refractivity | 43.896000000000015 | RDKit |
