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4-Ethoxybenzamide
CAS: 55836-71-0 | C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55836-71-0
Molecular Formula:
C9H11NO2
Molecular Mass:
165.19 g/mol
Names and Synonyms:
4-Ethoxybenzamide
Benzamide, 4-ethoxy-
Benzamide, p-ethoxy-
4-Ethoxybenzamide
Identifiers:
SMILES:
CCOc1ccc(C(N)=O)cc1
InChI:
InChI=1S/C9H11NO2/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)
Key Properties
Melting Point
208-210 °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 | 165.19 g/mol | CAS Common Chemistry |
| 165.192 g/mol | RDKit | |
| 165.078978592 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 |
| Molar Refractivity | 46.128900000000016 | RDKit |
