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Molecule
(3-Iodophenyl)Methanol
CAS: 57455-06-8 · C7H7IO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57455-06-8
- Molecular Formula
- C7H7IO
- Molecular Mass
- 234.04 g/mol
Identifiers
CAS Registry Number
57455-06-8
SMILES
OCc1cccc(I)c1
InChI Key
QGCCNWSXJHGUNL-UHFFFAOYSA-N
InChI
InChI=1S/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
Names and Synonyms
- (3-Iodophenyl)Methanol Common Name
- Benzenemethanol, 3-iodo- Synonym
- Benzyl alcohol, m-iodo- Synonym
- 3-Iodobenzenemethanol Synonym
- m-Iodobenzyl alcohol Synonym
- (3-Iodophenyl)methanol Synonym
- 3-Iodobenzyl alcohol Synonym
- 3-(Hydroxymethyl)iodobenzene Synonym
- 3-(Hydroxymethyl)phenyl iodide Synonym
- 3-Hydroxymethyl-1-iodobenzene Synonym
- 1-Iodo-3-(hydroxymethyl)benzene 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 | |
| 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 |
| 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 |
| Boiling Point | 165 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7IO.
