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2-Iodoaniline
CAS: 615-43-0 | C6H6IN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-43-0
Molecular Formula:
C6H6IN
Molecular Mass:
219.03 g/mol
Names and Synonyms:
2-Iodoaniline
Benzenamine, 2-iodo-
Aniline, o-iodo-
2-Iodobenzenamine
o-Aminoiodobenzene
2-Iodoaniline
o-Iodoaniline
2-Aminophenyl iodide
NSC 34544
1-Amino-2-iodobenzene
2-Iodophenylamine
2-Aminoiodobenzene
Identifiers:
SMILES:
Nc1ccccc1I
InChI:
InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
Key Properties
Melting Point
56.5 °C
CAS Common Chemistry
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 | 219.03 g/mol | CAS Common Chemistry |
| 219.02499999999998 g/mol | RDKit | |
| 218.954497192 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 |
| Molar Refractivity | 43.571400000000004 | RDKit |
