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2-Ethoxybenzonitrile
CAS: 6609-57-0 | C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6609-57-0
Molecular Formula:
C9H9NO
Molecular Weight:
147.17699999999996 g/mol
Names and Synonyms:
2-Ethoxybenzonitrile
Benzonitrile, 2-ethoxy-
Benzonitrile, o-ethoxy-
2-Ethoxybenzonitrile
o-Ethoxybenzonitrile
Identifiers:
SMILES:
CCOc1ccccc1C#N
InChI:
InChI=1S/C9H9NO/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 147.18 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=1C=CC=CC1OCC None | Legacy Database |
| cas-inchi | InChI=1S/C9H9NO/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DXTLCLWOCYLDHL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 120 °C None | Legacy Database |
| cas-name | 2-Ethoxybenzonitrile None | Legacy Database |
| LogP | 1.95698 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.17699999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.32600000000002 | RDKit |
