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Molecule
9,10-Dicyanoanthracene
CAS: 1217-45-4 · C16H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1217-45-4
- Molecular Formula
- C16H8N2
- Molecular Mass
- 228.25 g/mol
Identifiers
CAS Registry Number
1217-45-4
SMILES
N#Cc1c2ccccc2c(C#N)c2ccccc12
InChI Key
BIOPPFDHKHWJIA-UHFFFAOYSA-N
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
Names and Synonyms
- 9,10-Dicyanoanthracene Systematic Name
- 9,10-Anthracenedicarbonitrile Synonym
- 9,10-Dicyanoanthracene Synonym
- DCA (sensitizer) Synonym
- DCA Synonym
- NSC 17556 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.25 g/mol | CAS Common Chemistry |
| 228.254 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 |
| 3.7364 | RDKit | |
| Molar Refractivity | 70.88400000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 228.068748256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 228.25 g/mol. Edit any field — others recompute live.
