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4-Iodobenzyl Alcohol
CAS: 18282-51-4 | C7H7IO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18282-51-4
Molecular Formula:
C7H7IO
Molecular Mass:
234.04 g/mol
Names and Synonyms:
4-Iodobenzyl Alcohol
Benzenemethanol, 4-iodo-
Benzyl alcohol, p-iodo-
4-Iodobenzenemethanol
p-Iodobenzyl alcohol
4-Iodobenzyl alcohol
(4-Iodophenyl)methanol
Identifiers:
SMILES:
OCc1ccc(I)cc1
InChI:
InChI=1S/C7H7IO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
Key Properties
Boiling Point
135-136 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
71-71.5 °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 |
| 234.036 g/mol | RDKit | |
| 233.954162844 g/mol | RDKit | |
| Boiling Point | 135-136 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | IC1=CC=C(C=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H7IO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CNQRHSZYVFYOIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71-71.5 °C | CAS Common Chemistry |
| Name | 4-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 | 1.7834999999999999 | RDKit |
| Molar Refractivity | 45.081800000000015 | RDKit |
