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4-Iodo-2,6-Dimethylphenol
CAS: 10570-67-9 | C8H9IO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10570-67-9
Molecular Formula:
C8H9IO
Molecular Mass:
248.06 g/mol
Names and Synonyms:
4-Iodo-2,6-Dimethylphenol
Phenol, 4-iodo-2,6-dimethyl-
2,6-Xylenol, 4-iodo-
4-Iodo-2,6-dimethylphenol
2,6-Dimethyl-4-iodophenol
4-Iodo-2,6-xylenol
4-Iodo-2,6-methylphenol
Identifiers:
SMILES:
Cc1cc(I)cc(C)c1O
InChI:
InChI=1S/C8H9IO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3
Key Properties
Melting Point
99.5-100.5 °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 | 248.06 g/mol | CAS Common Chemistry |
| 248.06300000000002 g/mol | RDKit | |
| 247.969812908 g/mol | RDKit | |
| Canonical SMILES | IC=1C=C(C(O)=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9IO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HUUNIMCCAGNBDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99.5-100.5 °C | CAS Common Chemistry |
| Name | 4-Iodo-2,6-dimethylphenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.6136400000000015 | RDKit |
| Molar Refractivity | 50.29780000000002 | RDKit |
