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Molecule
2-Naphthaleneacetonitrile
CAS: 7498-57-9 · C12H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7498-57-9
- Molecular Formula
- C12H9N
- Molecular Mass
- 167.21 g/mol
Identifiers
CAS Registry Number
7498-57-9
SMILES
N#CCc1ccc2ccccc2c1
InChI Key
LPCWDVLDJVZIHA-UHFFFAOYSA-N
InChI
InChI=1S/C12H9N/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h1-6,9H,7H2
Names and Synonyms
- 2-Naphthaleneacetonitrile Systematic Name
- 2-Naphthaleneacetonitrile Synonym
- 2-(Cyanomethyl)naphthalene Synonym
- 2-Naphthylacetonitrile Synonym
- (β-Naphthyl)acetonitrile Synonym
- NSC 407556 Synonym
- Naphthalen-2-ylacetonitrile Synonym
- 2-Naphthalen-2-ylacetonitrile Synonym
- 2-(Naphthalen-2-yl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.21 g/mol | CAS Common Chemistry |
| 167.21099999999998 g/mol | RDKit | |
| 167.211 g/mol | RDKit | |
| Boiling Point | 303 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9N/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h1-6,9H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LPCWDVLDJVZIHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83 °C | CAS Common Chemistry |
| Name | 2-Naphthaleneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.9058800000000016 | RDKit |
| 2.9059 | RDKit | |
| Molar Refractivity | 53.26500000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 167.073499288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 167.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9N.
