Back to Search
1-Iodo-3,4-Dimethylbenzene
CAS: 31599-61-8 | C8H9I
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31599-61-8
Molecular Formula:
C8H9I
Molecular Mass:
232.06 g/mol
Names and Synonyms:
1-Iodo-3,4-Dimethylbenzene
Benzene, 4-iodo-1,2-dimethyl-
o-Xylene, 4-iodo-
4-Iodo-1,2-dimethylbenzene
4-Iodo-o-xylene
1,2-Dimethyl-4-iodobenzene
1-Iodo-3,4-dimethylbenzene
3,4-Dimethyliodobenzene
3,4-Dimethylphenyl iodide
Identifiers:
SMILES:
Cc1ccc(I)cc1C
InChI:
InChI=1S/C8H9I/c1-6-3-4-8(9)5-7(6)2/h3-5H,1-2H3
Key Properties
Boiling Point
225 °C
CAS Common Chemistry
Melting Point
228-235 °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 | 232.06 g/mol | CAS Common Chemistry |
| 232.06400000000002 g/mol | RDKit | |
| 231.974898288 g/mol | RDKit | |
| Boiling Point | 225 °C | CAS Common Chemistry |
| Canonical SMILES | IC1=CC=C(C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9I/c1-6-3-4-8(9)5-7(6)2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CSFRCLYFVINMBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228-235 °C | CAS Common Chemistry |
| Name | 1-Iodo-3,4-dimethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.9080400000000015 | RDKit |
| Molar Refractivity | 48.63300000000002 | RDKit |
