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Molecule
2-Iodo-4-Methylphenol
CAS: 16188-57-1 · C7H7IO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16188-57-1
- Molecular Formula
- C7H7IO
- Molecular Mass
- 234.04 g/mol
Identifiers
CAS Registry Number
16188-57-1
SMILES
Cc1ccc(O)c(I)c1
InChI Key
JITSLEIKSRKKCZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7IO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
Names and Synonyms
- 2-Iodo-4-Methylphenol Synonym
- Phenol, 2-iodo-4-methyl- Synonym
- p-Cresol, 2-iodo- Synonym
- 2-Iodo-4-methylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.04 g/mol | CAS Common Chemistry |
| 234.036 g/mol | RDKit | |
| Density | 1.68 g/cm³ | CAS Common Chemistry |
| 1.684 g/cm3 @ 25 °C | 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 |
| 2.3052 | RDKit | |
| 2.3 | chempirical lib | |
| Molar Refractivity | 45.560800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 233.954162844 g/mol | RDKit |
| Boiling Point | 96-98 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 234.04 g/mol; density = 1.680 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7IO.
