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Molecule
3,6-Dimethylcarbazole
CAS: 5599-50-8 · C14H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5599-50-8
- Molecular Formula
- C14H13N
- Molecular Mass
- 195.27 g/mol
Identifiers
CAS Registry Number
5599-50-8
SMILES
Cc1ccc2[nH]c3ccc(C)cc3c2c1
InChI Key
HNACKJNPFWWEKI-UHFFFAOYSA-N
InChI
InChI=1S/C14H13N/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14(12)15-13/h3-8,15H,1-2H3
Names and Synonyms
- 3,6-Dimethylcarbazole Synonym
- 9H-Carbazole, 3,6-dimethyl- Synonym
- Carbazole, 3,6-dimethyl- Synonym
- 3,6-Dimethyl-9H-carbazole Synonym
- 3,6-Dimethylcarbazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.27 g/mol | CAS Common Chemistry |
| 195.265 g/mol | RDKit | |
| 196.273 g/mol | chempirical lib | |
| Canonical SMILES | C=1C=C2NC=3C=CC(=CC3C2=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H13N/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14(12)15-13/h3-8,15H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HNACKJNPFWWEKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173-187 °C | CAS Common Chemistry |
| Name | 3,6-Dimethylcarbazole | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.937940000000002 | RDKit |
| 3.9379 | RDKit | |
| Molar Refractivity | 65.27870000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 195.104799416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 195.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H13N.
