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9,10-Dicyanoanthracene
CAS: 1217-45-4 | C16H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1217-45-4
Molecular Formula:
C16H8N2
Molecular Mass:
228.25 g/mol
Names and Synonyms:
9,10-Dicyanoanthracene
9,10-Anthracenedicarbonitrile
9,10-Dicyanoanthracene
DCA (sensitizer)
DCA
NSC 17556
Identifiers:
SMILES:
N#Cc1c2ccccc2c(C#N)c2ccccc12
InChI:
InChI=1S/C16H8N2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-8H
Key Properties
Melting Point
328-330 °C
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 | 228.25 g/mol | CAS Common Chemistry |
| 228.254 g/mol | RDKit | |
| 228.068748256 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=2C=CC=CC2C(C#N)=C3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C16H8N2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=BIOPPFDHKHWJIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 328-330 °C | CAS Common Chemistry |
| Name | 9,10-Dicyanoanthracene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 3.736360000000002 | RDKit |
| Molar Refractivity | 70.88400000000003 | RDKit |
