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Molecule
3-Iodoaniline
CAS: 626-01-7 · C6H6IN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 626-01-7
- Molecular Formula
- C6H6IN
- Molecular Mass
- 219.03 g/mol
Identifiers
CAS Registry Number
626-01-7
SMILES
Nc1cccc(I)c1
InChI Key
FFCSRWGYGMRBGD-UHFFFAOYSA-N
InChI
InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
Names and Synonyms
- 3-Iodoaniline Synonym
- Benzenamine, 3-iodo- Synonym
- Aniline, m-iodo- Synonym
- 3-Iodobenzenamine Synonym
- m-Aminoiodobenzene Synonym
- 3-Iodoaniline Synonym
- m-Iodoaniline Synonym
- NSC 34545 Synonym
- (3-Iodophenyl)amine Synonym
- 3-Aminophenyl iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.03 g/mol | CAS Common Chemistry |
| 219.025 g/mol | RDKit | |
| Boiling Point | 145 °C | CAS Common Chemistry |
| Canonical SMILES | IC1=CC=CC(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FFCSRWGYGMRBGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33 °C | CAS Common Chemistry |
| Name | 3-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
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8
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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.
