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4-Methoxy-1-Naphthalenecarbonitrile
CAS: 5961-55-7 | C12H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5961-55-7
Molecular Formula:
C12H9NO
Molecular Mass:
183.21 g/mol
Names and Synonyms:
4-Methoxy-1-Naphthalenecarbonitrile
1-Naphthalenecarbonitrile, 4-methoxy-
1-Naphthonitrile, 4-methoxy-
4-Methoxy-1-naphthalenecarbonitrile
1-Cyano-4-methoxynaphthalene
4-Methoxy-1-naphthonitrile
Identifiers:
SMILES:
COc1ccc(C#N)c2ccccc12
InChI:
InChI=1S/C12H9NO/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-7H,1H3
Key Properties
Melting Point
104 °C @ Solvent: Benzene
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 | 183.21 g/mol | CAS Common Chemistry |
| 183.068413908 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(OC)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FRCZUGOIGNQOID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 4-Methoxy-1-naphthalenecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| LogP | 2.7200800000000003 | RDKit |
| Molar Refractivity | 55.21500000000002 | RDKit |
