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3-Ethoxybenzonitrile
CAS: 25117-75-3 | C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25117-75-3
Molecular Formula:
C9H9NO
Molecular Mass:
147.18 g/mol
Names and Synonyms:
3-Ethoxybenzonitrile
Benzonitrile, 3-ethoxy-
Benzonitrile, m-ethoxy-
3-Ethoxybenzonitrile
m-Ethoxybenzonitrile
3-(Ethyloxy)benzonitrile
Identifiers:
SMILES:
CCOc1cccc(C#N)c1
InChI:
InChI=1S/C9H9NO/c1-2-11-9-5-3-4-8(6-9)7-10/h3-6H,2H2,1H3
Key Properties
Boiling Point
241-244 °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 | 147.18 g/mol | CAS Common Chemistry |
| 147.17699999999996 g/mol | RDKit | |
| 147.068413908 g/mol | RDKit | |
| Boiling Point | 241-244 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=CC(OCC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c1-2-11-9-5-3-4-8(6-9)7-10/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PFNAUBYHTWDKBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Ethoxybenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| LogP | 1.95698 | RDKit |
| Molar Refractivity | 42.32600000000002 | RDKit |
