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3-Iodo-4-Methoxybenzenamine
CAS: 74587-12-5 | C7H8INO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74587-12-5
Molecular Formula:
C7H8INO
Molecular Mass:
249.05 g/mol
Names and Synonyms:
3-Iodo-4-Methoxybenzenamine
Benzenamine, 3-iodo-4-methoxy-
3-Iodo-4-methoxybenzenamine
3-Iodo-4-methoxyaniline
Identifiers:
SMILES:
COc1ccc(N)cc1I
InChI:
InChI=1S/C7H8INO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
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 | 249.05 g/mol | CAS Common Chemistry |
| 249.051 g/mol | RDKit | |
| 248.965061876 g/mol | RDKit | |
| Canonical SMILES | IC1=CC(N)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H8INO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UHPNLGCUIGEZRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Iodo-4-methoxybenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 1.882 | RDKit |
| Molar Refractivity | 50.123400000000004 | RDKit |
