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2-Naphthaleneacetonitrile
CAS: 7498-57-9 | C12H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7498-57-9
Molecular Formula:
C12H9N
Molecular Mass:
167.21 g/mol
Names and Synonyms:
2-Naphthaleneacetonitrile
2-Naphthaleneacetonitrile
2-(Cyanomethyl)naphthalene
2-Naphthylacetonitrile
(β-Naphthyl)acetonitrile
NSC 407556
Naphthalen-2-ylacetonitrile
2-Naphthalen-2-ylacetonitrile
2-(Naphthalen-2-yl)acetonitrile
Identifiers:
SMILES:
N#CCc1ccc2ccccc2c1
InChI:
InChI=1S/C12H9N/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h1-6,9H,7H2
Key Properties
Boiling Point
303 °C
CAS Common Chemistry
Melting Point
83 °C
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 | 167.21 g/mol | CAS Common Chemistry |
| 167.21099999999998 g/mol | RDKit | |
| 167.073499288 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 |
| Molar Refractivity | 53.26500000000002 | RDKit |
