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Molecule
Benzo[A]Carbazole
CAS: 239-01-0 · C16H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 239-01-0
- Molecular Formula
- C16H11N
- Molecular Mass
- 217.27 g/mol
Identifiers
CAS Registry Number
239-01-0
SMILES
c1ccc2c(c1)ccc1c3ccccc3[nH]c21
InChI Key
MYKQKWIPLZEVOW-UHFFFAOYSA-N
InChI
InChI=1S/C16H11N/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-10,17H
Names and Synonyms
- Benzo[A]Carbazole Common Name
- 11H-Benzo[a]carbazole Synonym
- 11-Azachrysofluorene Synonym
- 1,2-Benzocarbazole Synonym
- Benzo[a]carbazole Synonym
- NSC 403640 Synonym
- NSC 60421 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.27 g/mol | CAS Common Chemistry |
| 217.271 g/mol | RDKit | |
| 218.279 g/mol | chempirical lib | |
| Canonical SMILES | C=1C=CC2=C(C1)C=CC=3C=4C=CC=CC4NC23 | CAS Common Chemistry |
| InChI | InChI=1S/C16H11N/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-10,17H | CAS Common Chemistry |
| InChI Key | InChIKey=MYKQKWIPLZEVOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | Benzo[a]carbazole | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 15.79 Ų | RDKit |
| LogP | 4.474300000000002 | RDKit |
| 4.4743 | RDKit | |
| Molar Refractivity | 73.31070000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 217.089149352 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 |
|---|
200 ppm
180
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20
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.
External Resources
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MW = 217.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H11N.
