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Molecule
4-Methoxy-1-Naphthalenecarbonitrile
CAS: 5961-55-7 · C12H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5961-55-7
- Molecular Formula
- C12H9NO
- Molecular Mass
- 183.21 g/mol
Identifiers
CAS Registry Number
5961-55-7
SMILES
COc1ccc(C#N)c2ccccc12
InChI Key
FRCZUGOIGNQOID-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-7H,1H3
Names and Synonyms
- 4-Methoxy-1-Naphthalenecarbonitrile Synonym
- 1-Naphthalenecarbonitrile, 4-methoxy- Synonym
- 1-Naphthonitrile, 4-methoxy- Synonym
- 4-Methoxy-1-naphthalenecarbonitrile Synonym
- 1-Cyano-4-methoxynaphthalene Synonym
- 4-Methoxy-1-naphthonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.21 g/mol | CAS Common Chemistry |
| 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 |
| 33.02 Ų | RDKit | |
| LogP | 2.7200800000000003 | RDKit |
| 2.7201 | RDKit | |
| Molar Refractivity | 55.21500000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 183.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 183.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9NO.
