Back to Search
9-Vinylanthracene
CAS: 2444-68-0 | C16H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2444-68-0
Molecular Formula:
C16H12
Molecular Mass:
204.27 g/mol
Names and Synonyms:
9-Vinylanthracene
Anthracene, 9-ethenyl-
Anthracene, 9-vinyl-
9-Ethenylanthracene
9-Vinylanthracene
NSC 91571
Identifiers:
SMILES:
C=Cc1c2ccccc2cc2ccccc12
InChI:
InChI=1S/C16H12/c1-2-14-15-9-5-3-7-12(15)11-13-8-4-6-10-16(13)14/h2-11H,1H2
Key Properties
Boiling Point
154 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
64.5-65.5 °C @ Solvent: Ethanol
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 | 204.27 g/mol | CAS Common Chemistry |
| 204.27199999999996 g/mol | RDKit | |
| 204.093900384 g/mol | RDKit | |
| Boiling Point | 154 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | C=CC=1C=2C=CC=CC2C=C3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12/c1-2-14-15-9-5-3-7-12(15)11-13-8-4-6-10-16(13)14/h2-11H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OGOYZCQQQFAGRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64.5-65.5 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 9-Vinylanthracene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.636000000000003 | RDKit |
| Molar Refractivity | 71.54500000000004 | RDKit |
