Back to Search
3-Ethoxy-4-Methoxybenzonitrile
CAS: 60758-86-3 | C10H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60758-86-3
Molecular Formula:
C10H11NO2
Molecular Mass:
177.20 g/mol
Names and Synonyms:
3-Ethoxy-4-Methoxybenzonitrile
Benzonitrile, 3-ethoxy-4-methoxy-
3-Ethoxy-4-methoxybenzonitrile
Identifiers:
SMILES:
CCOc1cc(C#N)ccc1OC
InChI:
InChI=1S/C10H11NO2/c1-3-13-10-6-8(7-11)4-5-9(10)12-2/h4-6H,3H2,1-2H3
Key Properties
Melting Point
70 °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 | 177.20 g/mol | CAS Common Chemistry |
| 177.20299999999997 g/mol | RDKit | |
| 177.078978592 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(OC)C(OCC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO2/c1-3-13-10-6-8(7-11)4-5-9(10)12-2/h4-6H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XTIINWPNAMHVDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70 °C | CAS Common Chemistry |
| Name | 3-Ethoxy-4-methoxybenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.25 Ų | RDKit |
| LogP | 1.9655799999999999 | RDKit |
| Molar Refractivity | 48.87800000000003 | RDKit |
