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9-Phenanthrenecarbonitrile
CAS: 2510-55-6 | C15H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2510-55-6
Molecular Formula:
C15H9N
Molecular Mass:
203.24 g/mol
Names and Synonyms:
9-Phenanthrenecarbonitrile
9-Cyanophenanthrene
9-Phenanthronitrile
9-Phenanthrenenitrile
NSC 59773
9-Phenanthrenecarbonitrile
Identifiers:
SMILES:
N#Cc1cc2ccccc2c2ccccc12
InChI:
InChI=1S/C15H9N/c16-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-9H
Key Properties
Boiling Point
255-280 °C @ Press: 30 Torr
CAS Common Chemistry
Melting Point
111-111.3 °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 | 203.24 g/mol | CAS Common Chemistry |
| 203.24399999999997 g/mol | RDKit | |
| 203.073499288 g/mol | RDKit | |
| Boiling Point | 255-280 °C @ Press: 30 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=2C=CC=CC2C=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C15H9N/c16-10-12-9-11-5-1-2-6-13(11)15-8-4-3-7-14(12)15/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=CWFIYYOQYVYBPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-111.3 °C | CAS Common Chemistry |
| Name | 9-Phenanthrenecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.8646800000000017 | RDKit |
| Molar Refractivity | 66.16900000000004 | RDKit |
