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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
Names and Synonyms:
3-Iodoanisole
Benzene, 1-iodo-3-methoxy-
Anisole, m-iodo-
1-Iodo-3-methoxybenzene
m-Methoxyiodobenzene
3-Iodoanisole
m-Iodoanisole
3-Methoxyphenyl iodide
3-Iodophenyl methyl ether
3-Methoxyiodobenzene
NSC 60726
3-Methoxy-1-iodobenzene
m-Methoxyphenyl iodide
Identifiers:
SMILES:
COc1cccc(I)c1
InChI:
InChI=1S/C7H7IO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
Key Properties
Boiling Point
130-135 °C
CAS Common Chemistry
Melting Point
94 °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 | 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 |
| Molar Refractivity | 45.71100000000002 | RDKit |
