Back to Search
Molecule
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
Identifiers
CAS Registry Number
613-46-7
SMILES
N#Cc1ccc2ccccc2c1
InChI Key
AZKDTTQQTKDXLH-UHFFFAOYSA-N
InChI
InChI=1S/C11H7N/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H
Names and Synonyms
- 2-Naphthalenecarbonitrile Systematic Name
- 2-Naphthalenecarbonitrile Synonym
- 2-Naphthonitrile Synonym
- β-Naphthonitrile Synonym
- 2-Cyanonaphthalene Synonym
- β-Cyanonaphthalene Synonym
- 2-Naphthalenenitrile Synonym
- NSC 4169 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.18 g/mol | CAS Common Chemistry |
| 153.18399999999997 g/mol | RDKit | |
| 153.184 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 |
| 2.7115 | RDKit | |
| Molar Refractivity | 48.66300000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 153.057849224 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
Convert
Quick conversion
MW = 153.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H7N.
