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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
Names and Synonyms:
2-Iodobenzyl Alcohol
Benzenemethanol, 2-iodo-
Benzyl alcohol, o-iodo-
2-Iodobenzenemethanol
o-Iodobenzyl alcohol
2-Iodobenzyl alcohol
2-(Hydroxymethyl)iodobenzene
1-Hydroxymethyl-2-iodobenzene
2-Iodophenylmethanol
2-(Hydroxymethyl)-1-iodobenzene
Identifiers:
SMILES:
OCc1ccccc1I
InChI:
InChI=1S/C7H7IO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
Key Properties
Melting Point
92 °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 | 234.04 g/mol | CAS Common Chemistry |
| 234.03599999999997 g/mol | RDKit | |
| 233.954162844 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 | RDKit |
