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Molecule
4-Ethoxybenzamide
CAS: 55836-71-0 · C9H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55836-71-0
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
55836-71-0
SMILES
CCOc1ccc(C(N)=O)cc1
InChI Key
AZEIRPAUJXANCS-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)
Names and Synonyms
- 4-Ethoxybenzamide Synonym
- Benzamide, 4-ethoxy- Synonym
- Benzamide, p-ethoxy- Synonym
- 4-Ethoxybenzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.192 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(OCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=AZEIRPAUJXANCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208-210 °C | CAS Common Chemistry |
| Name | 4-Ethoxybenzamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.1842 | RDKit |
| 1.2 | chempirical lib | |
| Molar Refractivity | 46.128900000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 165.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 165.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
