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4-Iodotoluene
CAS: 624-31-7 | C7H7I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
624-31-7
Molecular Formula:
C7H7I
Molecular Mass:
218.04 g/mol
Names and Synonyms:
4-Iodotoluene
Benzene, 1-iodo-4-methyl-
Toluene, p-iodo-
1-Iodo-4-methylbenzene
p-Methyliodobenzene
p-Iodotoluene
p-Tolyl iodide
4-Iodotoluene
1-Methyl-4-iodobenzene
4-Methyliodobenzene
p-Methylphenyl iodide
p-Iodomethylbenzene
4-Methyl-1-iodobenzene
4-Methylphenyl iodide
NSC 3776
4-Iodomethylbenzene
Identifiers:
SMILES:
Cc1ccc(I)cc1
InChI:
InChI=1S/C7H7I/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
Key Properties
Boiling Point
211 °C
CAS Common Chemistry
Melting Point
36.5 °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 | 218.04 g/mol | CAS Common Chemistry |
| 218.03700000000003 g/mol | RDKit | |
| 217.959248224 g/mol | RDKit | |
| Boiling Point | 211 °C | CAS Common Chemistry |
| Canonical SMILES | IC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7I/c1-6-2-4-7(8)5-3-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UDHAWRUAECEBHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36.5 °C | CAS Common Chemistry |
| Name | 4-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 |
