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Molecule
3-Ethoxy-4-Methoxybenzonitrile
CAS: 60758-86-3 · C10H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60758-86-3
- Molecular Formula
- C10H11NO2
- Molecular Mass
- 177.20 g/mol
Identifiers
CAS Registry Number
60758-86-3
SMILES
CCOc1cc(C#N)ccc1OC
InChI Key
XTIINWPNAMHVDG-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO2/c1-3-13-10-6-8(7-11)4-5-9(10)12-2/h4-6H,3H2,1-2H3
Names and Synonyms
- 3-Ethoxy-4-Methoxybenzonitrile Systematic Name
- Benzonitrile, 3-ethoxy-4-methoxy- Synonym
- 3-Ethoxy-4-methoxybenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.20 g/mol | CAS Common Chemistry |
| 177.20299999999997 g/mol | RDKit | |
| 177.203 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 |
| 1.9656 | RDKit | |
| Molar Refractivity | 48.87800000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 177.078978592 g/mol | RDKit |
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
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.
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MW = 177.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11NO2.
