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(7-Methoxynaphthalen-1-Yl)Acetonitrile
CAS: 138113-08-3 | C13H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
138113-08-3
Molecular Formula:
C13H11NO
Molecular Mass:
197.24 g/mol
Names and Synonyms:
(7-Methoxynaphthalen-1-Yl)Acetonitrile
1-Naphthaleneacetonitrile, 7-methoxy-
7-Methoxy-1-naphthaleneacetonitrile
7-Methoxy-1-naphthylacetonitrile
1-Cyanomethyl-7-methoxynaphthalene
2-(7-Methoxy-1-naphthyl)acetonitrile
(7-Methoxynaphthalen-1-yl)acetonitrile
7-Methoxynaphthalene-1-acetonitrile
2-(7-Methoxynaphthalen-1-yl)acetonitrile
Identifiers:
SMILES:
COc1ccc2cccc(CC#N)c2c1
InChI:
InChI=1S/C13H11NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h2-6,9H,7H2,1H3
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 | 197.24 g/mol | CAS Common Chemistry |
| 197.23699999999997 g/mol | RDKit | |
| 197.084063972 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=CC=CC2=CC=C(OC)C=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h2-6,9H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PYJMGUQHJINLLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (7-Methoxynaphthalen-1-yl)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| LogP | 2.914480000000001 | RDKit |
| Molar Refractivity | 59.81700000000003 | RDKit |
