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6-Iodo-1H-Indole
CAS: 115666-47-2 | C8H6IN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115666-47-2
Molecular Formula:
C8H6IN
Molecular Mass:
243.05 g/mol
Names and Synonyms:
6-Iodo-1H-Indole
1H-Indole, 6-iodo-
6-Iodo-1H-indole
6-Iodoindole
Identifiers:
SMILES:
Ic1ccc2cc[nH]c2c1
InChI:
InChI=1S/C8H6IN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H
Key Properties
Melting Point
70-71 °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 | 243.05 g/mol | CAS Common Chemistry |
| 243.04700000000003 g/mol | RDKit | |
| 242.954497192 g/mol | RDKit | |
| Canonical SMILES | IC=1C=CC=2C=CNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6IN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H | CAS Common Chemistry |
| InChI Key | InChIKey=UYFYWUXBZHYQRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-71 °C | CAS Common Chemistry |
| Name | 6-Iodo-1H-indole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 15.79 Ų | RDKit |
| LogP | 2.7725 | RDKit |
| Molar Refractivity | 51.01570000000002 | RDKit |
