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2-Iodo-4-Methylphenol
CAS: 16188-57-1 | C7H7IO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16188-57-1
Molecular Formula:
C7H7IO
Molecular Mass:
234.04 g/mol
Names and Synonyms:
2-Iodo-4-Methylphenol
Phenol, 2-iodo-4-methyl-
p-Cresol, 2-iodo-
2-Iodo-4-methylphenol
Identifiers:
SMILES:
Cc1ccc(O)c(I)c1
InChI:
InChI=1S/C7H7IO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
Key Properties
Boiling Point
96-98 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
35 °C
CAS Common Chemistry
Density
1.68 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 | 234.04 g/mol | CAS Common Chemistry |
| 234.036 g/mol | RDKit | |
| 233.954162844 g/mol | RDKit | |
| Density | 1.68 g/cm³ | CAS Common Chemistry |
| 1.684 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 96-98 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | IC1=CC(=CC=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7IO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JITSLEIKSRKKCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35 °C | CAS Common Chemistry |
| Name | 2-Iodo-4-methylphenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.3052200000000003 | RDKit |
| Molar Refractivity | 45.560800000000015 | RDKit |
