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Molecule
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
Identifiers
CAS Registry Number
16807-13-9
SMILES
Ic1ccc2[nH]c3ccccc3c2c1
InChI Key
OYIGWMXXIFYAGD-UHFFFAOYSA-N
InChI
InChI=1S/C12H8IN/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,14H
Names and Synonyms
- 3-Iodocarbazole Systematic Name
- 9H-Carbazole, 3-iodo- Synonym
- Carbazole, 3-iodo- Synonym
- 3-Iodo-9H-carbazole Synonym
- 3-Iodocarbazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.11 g/mol | CAS Common Chemistry |
| 293.1070000000001 g/mol | RDKit | |
| 293.107 g/mol | RDKit | |
| 294.115 g/mol | chempirical lib | |
| 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 |
| 3.9257 | RDKit | |
| Molar Refractivity | 68.52170000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 292.970147256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 = 293.11 g/mol. Edit any field — others recompute live.
