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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
Names and Synonyms:
3-Iodoaniline
Benzenamine, 3-iodo-
Aniline, m-iodo-
3-Iodobenzenamine
m-Aminoiodobenzene
3-Iodoaniline
m-Iodoaniline
NSC 34545
(3-Iodophenyl)amine
3-Aminophenyl iodide
Identifiers:
SMILES:
Nc1cccc(I)c1
InChI:
InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
Key Properties
Boiling Point
145 °C
CAS Common Chemistry
Melting Point
33 °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 |
| 219.025 g/mol | RDKit | |
| 218.954497192 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 |
| Molar Refractivity | 43.571400000000004 | RDKit |
