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Molecule
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
Identifiers
CAS Registry Number
74587-12-5
SMILES
COc1ccc(N)cc1I
InChI Key
UHPNLGCUIGEZRB-UHFFFAOYSA-N
InChI
InChI=1S/C7H8INO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
Names and Synonyms
- 3-Iodo-4-Methoxybenzenamine Systematic Name
- Benzenamine, 3-iodo-4-methoxy- Synonym
- 3-Iodo-4-methoxybenzenamine Synonym
- 3-Iodo-4-methoxyaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.05 g/mol | CAS Common Chemistry |
| 249.051 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 |
| 1.94 | chempirical lib | |
| Molar Refractivity | 50.123400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 248.965061876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 249.05 g/mol. Edit any field — others recompute live.
