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Molecule
1-Naphthalenecarbonitrile
CAS: 86-53-3 · C11H7N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86-53-3
- Molecular Formula
- C11H7N
- Molecular Mass
- 153.18 g/mol
Identifiers
CAS Registry Number
86-53-3
SMILES
N#Cc1cccc2ccccc12
InChI Key
YJMNOKOLADGBKA-UHFFFAOYSA-N
InChI
InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H
Names and Synonyms
- 1-Naphthalenecarbonitrile Systematic Name
- 1-Naphthalenecarbonitrile Synonym
- 1-Naphthonitrile Synonym
- α-Naphthonitrile Synonym
- α-Naphthyl cyanide Synonym
- 1-Cyanonaphthalene Synonym
- 1-Naphthylnitrile Synonym
- α-Cyanonaphthalene Synonym
- 1-Naphthalenenitrile Synonym
- 1-Naphthyl cyanide Synonym
- NSC 60230 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 | 299 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=CC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C11H7N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=YJMNOKOLADGBKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37.5 °C | CAS Common Chemistry |
| Name | 1-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 | 48.663000000000025 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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.
External Resources
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MW = 153.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H7N.
