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Molecule
1-Naphthaleneacetonitrile
CAS: 132-75-2 · C12H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 132-75-2
- Molecular Formula
- C12H9N
- Molecular Mass
- 167.21 g/mol
Identifiers
CAS Registry Number
132-75-2
SMILES
N#CCc1cccc2ccccc12
InChI Key
OQRMWUNUKVUHQO-UHFFFAOYSA-N
InChI
InChI=1S/C12H9N/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2
Names and Synonyms
- 1-Naphthaleneacetonitrile Systematic Name
- 1-Naphthaleneacetonitrile Synonym
- 1-Naphthylacetonitrile Synonym
- α-Naphthylacetonitrile Synonym
- 2-(1-Naphthyl)acetonitrile Synonym
- 1-Cyanomethylnaphthalene Synonym
- NSC 9844 Synonym
- 2-(Naphthalen-1-yl)acetonitrile Synonym
- Naphthalen-1-ylacetonitrile 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 | |
| Canonical SMILES | N#CCC1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9N/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OQRMWUNUKVUHQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32.5 °C | CAS Common Chemistry |
| Name | 1-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 | 2.9058800000000007 | RDKit |
| 2.9059 | RDKit | |
| Molar Refractivity | 53.26500000000003 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 |
| Boiling Point | 175-185 °C @ 11-14 Torr | CAS Common Chemistry |
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
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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
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MW = 167.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9N.
