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Benzo(C)Cinnoline
CAS: 230-17-1 | C12H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
230-17-1
Molecular Formula:
C12H8N2
Molecular Mass:
180.21 g/mol
Names and Synonyms:
Benzo(C)Cinnoline
Benzo[c]cinnoline
9,10-Diazaphenanthrene
Diphenylenazone
3,4-Benzocinnoline
Phenazone (three-ring system)
5,6-Phenanthroline
2,2′-Azobiphenyl
Phenazone
5,6-Diazaphenanthrene
NSC 86935
Identifiers:
SMILES:
c1ccc2c(c1)nnc1ccccc12
InChI:
InChI=1S/C12H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13-11/h1-8H
Key Properties
Melting Point
158 °C
CAS Common Chemistry
Density
1.31 g/cm³
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 | 180.21 g/mol | CAS Common Chemistry |
| 180.068748256 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.307 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzo(c)cinnoline | CAS Common Chemistry |
| Canonical SMILES | N1=NC2=CC=CC=C2C3=CC=CC=C13 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13-11/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=SWJXWSAKHXBQSY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | Benzo[c]cinnoline | CAS Common Chemistry |
| Benzo(c)cinnoline | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 2.7830000000000004 | RDKit |
| Molar Refractivity | 57.044000000000025 | RDKit |
