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Molecule
3-Iodoanisole
CAS: 766-85-8 · C7H7IO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 766-85-8
- Molecular Formula
- C7H7IO
- Molecular Mass
- 234.04 g/mol
Identifiers
CAS Registry Number
766-85-8
SMILES
COc1cccc(I)c1
InChI Key
RSHBAGGASAJQCH-UHFFFAOYSA-N
InChI
InChI=1S/C7H7IO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
Names and Synonyms
- 3-Iodoanisole Synonym
- Benzene, 1-iodo-3-methoxy- Synonym
- Anisole, m-iodo- Synonym
- 1-Iodo-3-methoxybenzene Synonym
- m-Methoxyiodobenzene Synonym
- 3-Iodoanisole Synonym
- m-Iodoanisole Synonym
- 3-Methoxyphenyl iodide Synonym
- 3-Iodophenyl methyl ether Synonym
- 3-Methoxyiodobenzene Synonym
- NSC 60726 Synonym
- 3-Methoxy-1-iodobenzene Synonym
- m-Methoxyphenyl iodide 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 | |
| Boiling Point | 130-135 °C | CAS Common Chemistry |
| Canonical SMILES | IC1=CC=CC(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7IO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RSHBAGGASAJQCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94 °C | CAS Common Chemistry |
| Name | 3-Iodoanisole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.2998000000000003 | RDKit |
| 2.2998 | RDKit | |
| 2.3 | chempirical lib | |
| Molar Refractivity | 45.71100000000002 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
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
