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2-Naphthalenecarbonitrile
CAS: 613-46-7 | C11H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
613-46-7
Molecular Formula:
C11H7N
Molecular Mass:
153.18 g/mol
Names and Synonyms:
2-Naphthalenecarbonitrile
2-Naphthalenecarbonitrile
2-Naphthonitrile
β-Naphthonitrile
2-Cyanonaphthalene
β-Cyanonaphthalene
2-Naphthalenenitrile
NSC 4169
Identifiers:
SMILES:
N#Cc1ccc2ccccc2c1
InChI:
InChI=1S/C11H7N/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H
Key Properties
Boiling Point
306.5 °C
CAS Common Chemistry
Melting Point
66 °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 | 153.18 g/mol | CAS Common Chemistry |
| 153.18399999999997 g/mol | RDKit | |
| 153.057849224 g/mol | RDKit | |
| Boiling Point | 306.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H7N/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=AZKDTTQQTKDXLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66 °C | CAS Common Chemistry |
| Name | 2-Naphthalenecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.711480000000001 | RDKit |
| Molar Refractivity | 48.66300000000002 | RDKit |
