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Molecule
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
Identifiers
CAS Registry Number
25117-75-3
SMILES
CCOc1cccc(C#N)c1
InChI Key
PFNAUBYHTWDKBO-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c1-2-11-9-5-3-4-8(6-9)7-10/h3-6H,2H2,1H3
Names and Synonyms
- 3-Ethoxybenzonitrile Systematic Name
- Benzonitrile, 3-ethoxy- Synonym
- Benzonitrile, m-ethoxy- Synonym
- 3-Ethoxybenzonitrile Synonym
- m-Ethoxybenzonitrile Synonym
- 3-(Ethyloxy)benzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.17699999999996 g/mol | RDKit | |
| 147.177 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 |
| 33.02 Ų | RDKit | |
| LogP | 1.95698 | RDKit |
| 1.957 | RDKit | |
| Molar Refractivity | 42.32600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 147.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 147.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO.
