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Molecule
4-Iodoaniline
CAS: 540-37-4 · C6H6IN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 540-37-4
- Molecular Formula
- C6H6IN
- Molecular Mass
- 219.03 g/mol
Identifiers
CAS Registry Number
540-37-4
SMILES
Nc1ccc(I)cc1
InChI Key
VLVCDUSVTXIWGW-UHFFFAOYSA-N
InChI
InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
Names and Synonyms
- 4-Iodoaniline Synonym
- Benzenamine, 4-iodo- Synonym
- Aniline, p-iodo- Synonym
- 4-Iodobenzenamine Synonym
- p-Iodoaniline Synonym
- 4-Iodoaniline Synonym
- p-Aminophenyl iodide Synonym
- 4-Iodophenylamine Synonym
- 1-Iodo-4-aminobenzene Synonym
- p-Aminoiodobenzene Synonym
- NSC 9246 Synonym
- 4-Iodobenzeneamine Synonym
- 1-Amino-4-iodobenzene Synonym
- 4-Aminoiodobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.03 g/mol | CAS Common Chemistry |
| 219.02500000000003 g/mol | RDKit | |
| 219.025 g/mol | RDKit | |
| Canonical SMILES | IC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VLVCDUSVTXIWGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67.5 °C | CAS Common Chemistry |
| Name | 4-Iodoaniline | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.8734000000000002 | RDKit |
| 1.8734 | RDKit | |
| 1.84 | chempirical lib | |
| Molar Refractivity | 43.571400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 218.954497192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 219.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6IN.
