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Phenacetin
CAS: 62-44-2 | C10H13NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
62-44-2
Molecular Formula:
C10H13NO2
Molecular Mass:
179.22 g/mol
Names and Synonyms:
Phenacetin
Acetamide, N-(4-ethoxyphenyl)-
p-Acetophenetidide
N-(4-Ethoxyphenyl)acetamide
Acetophenetidin
Acetophenetin
N-Acetyl-p-phenetidine
p-Ethoxyacetanilide
Aceto-4-phenetidine
Phenacetin
Phenacetine
4-Ethoxyacetanilide
Acetophenetidine
4′-Ethoxyacetanilide
Fenidina
Fenina
Kalmin
Pertonal
Phenazetin
Phenedina
Phenidin
Phenin
N-Acetyl-p-ethoxyaniline
N-Acetyl-4-ethoxyaniline
4-(Acetylamino)phenetole
Acetphenetidin
NSC 7651
4-Ethoxy-1-acetylaminobenzene
Acetparaphenetidine
Identifiers:
SMILES:
CCOc1ccc(N=C(C)O)cc1
InChI:
InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)
Key Properties
Melting Point
134-135 °C
CAS Common Chemistry
Density
1.21 g/cm³
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 | 179.22 g/mol | CAS Common Chemistry |
| 179.219 g/mol | RDKit | |
| 179.094628656 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.21 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(NC1=CC=C(OCC)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CPJSUEIXXCENMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134-135 °C | CAS Common Chemistry |
| Name | Phenacetin | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.82 Ų | RDKit |
| LogP | 2.693200000000001 | RDKit |
| Molar Refractivity | 53.00880000000003 | RDKit |
