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Molecule
2-Iodoaniline
CAS: 615-43-0 · C6H6IN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 615-43-0
- Molecular Formula
- C6H6IN
- Molecular Mass
- 219.03 g/mol
Identifiers
CAS Registry Number
615-43-0
SMILES
Nc1ccccc1I
InChI Key
UBPDKIDWEADHPP-UHFFFAOYSA-N
InChI
InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
Names and Synonyms
- 2-Iodoaniline Systematic Name
- Benzenamine, 2-iodo- Synonym
- Aniline, o-iodo- Synonym
- 2-Iodobenzenamine Synonym
- o-Aminoiodobenzene Synonym
- 2-Iodoaniline Synonym
- o-Iodoaniline Synonym
- 2-Aminophenyl iodide Synonym
- NSC 34544 Synonym
- 1-Amino-2-iodobenzene Synonym
- 2-Iodophenylamine Synonym
- 2-Aminoiodobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.03 g/mol | CAS Common Chemistry |
| 219.02499999999998 g/mol | RDKit | |
| 219.025 g/mol | RDKit | |
| Canonical SMILES | IC=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UBPDKIDWEADHPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56.5 °C | CAS Common Chemistry |
| Name | 2-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 | 1.8734 | 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
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
