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(3-Iodophenyl)Methanol
CAS: 57455-06-8 | C7H7IO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57455-06-8
Molecular Formula:
C7H7IO
Molecular Mass:
234.04 g/mol
Names and Synonyms:
(3-Iodophenyl)Methanol
Benzenemethanol, 3-iodo-
Benzyl alcohol, m-iodo-
3-Iodobenzenemethanol
m-Iodobenzyl alcohol
(3-Iodophenyl)methanol
3-Iodobenzyl alcohol
3-(Hydroxymethyl)iodobenzene
3-(Hydroxymethyl)phenyl iodide
3-Hydroxymethyl-1-iodobenzene
1-Iodo-3-(hydroxymethyl)benzene
Identifiers:
SMILES:
OCc1cccc(I)c1
InChI:
InChI=1S/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
Key Properties
Boiling Point
165 °C @ Press: 16 Torr
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 | |
| Boiling Point | 165 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | IC1=CC=CC(=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QGCCNWSXJHGUNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (3-Iodophenyl)methanol | 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 | 1.7834999999999999 | RDKit |
| Molar Refractivity | 45.081800000000015 | RDKit |
