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Benzo[A]Carbazole
CAS: 239-01-0 | C16H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
239-01-0
Molecular Formula:
C16H11N
Molecular Mass:
217.27 g/mol
Names and Synonyms:
Benzo[A]Carbazole
11H-Benzo[a]carbazole
11-Azachrysofluorene
1,2-Benzocarbazole
Benzo[a]carbazole
NSC 403640
NSC 60421
Identifiers:
SMILES:
c1ccc2c(c1)ccc1c3ccccc3[nH]c21
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
Key Properties
Melting Point
228 °C @ Solvent: Benzene
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 | 217.27 g/mol | CAS Common Chemistry |
| 217.271 g/mol | RDKit | |
| 217.089149352 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 73.31070000000004 | RDKit |
