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3-Iodocarbazole
CAS: 16807-13-9 | C12H8IN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16807-13-9
Molecular Formula:
C12H8IN
Molecular Mass:
293.11 g/mol
Names and Synonyms:
3-Iodocarbazole
9H-Carbazole, 3-iodo-
Carbazole, 3-iodo-
3-Iodo-9H-carbazole
3-Iodocarbazole
Identifiers:
SMILES:
Ic1ccc2[nH]c3ccccc3c2c1
InChI:
InChI=1S/C12H8IN/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,14H
Key Properties
Melting Point
192-194 °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 | 293.11 g/mol | CAS Common Chemistry |
| 293.1070000000001 g/mol | RDKit | |
| 292.970147256 g/mol | RDKit | |
| Canonical SMILES | IC=1C=CC=2NC=3C=CC=CC3C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8IN/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,14H | CAS Common Chemistry |
| InChI Key | InChIKey=OYIGWMXXIFYAGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192-194 °C | CAS Common Chemistry |
| Name | 3-Iodocarbazole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 15.79 Ų | RDKit |
| LogP | 3.925700000000001 | RDKit |
| Molar Refractivity | 68.52170000000002 | RDKit |
