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Molecule
2-Iodobenzyl Alcohol
CAS: 5159-41-1 · C7H7IO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5159-41-1
- Molecular Formula
- C7H7IO
- Molecular Mass
- 234.04 g/mol
Identifiers
CAS Registry Number
5159-41-1
SMILES
OCc1ccccc1I
InChI Key
WZCXOBMFBKSSFA-UHFFFAOYSA-N
InChI
InChI=1S/C7H7IO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
Names and Synonyms
- 2-Iodobenzyl Alcohol Systematic Name
- Benzenemethanol, 2-iodo- Synonym
- Benzyl alcohol, o-iodo- Synonym
- 2-Iodobenzenemethanol Synonym
- o-Iodobenzyl alcohol Synonym
- 2-Iodobenzyl alcohol Synonym
- 2-(Hydroxymethyl)iodobenzene Synonym
- 1-Hydroxymethyl-2-iodobenzene Synonym
- 2-Iodophenylmethanol Synonym
- 2-(Hydroxymethyl)-1-iodobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.04 g/mol | CAS Common Chemistry |
| 234.03599999999997 g/mol | RDKit | |
| 234.036 g/mol | RDKit | |
| Canonical SMILES | IC=1C=CC=CC1CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H7IO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WZCXOBMFBKSSFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92 °C | CAS Common Chemistry |
| Name | 2-Iodobenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.7835 | RDKit |
| Molar Refractivity | 45.081800000000015 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7IO.
