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Molecule
Phenacetin
CAS: 62-44-2 · C10H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62-44-2
- Molecular Formula
- C10H13NO2
- Molecular Mass
- 179.22 g/mol
Identifiers
CAS Registry Number
62-44-2
SMILES
CCOc1ccc(N=C(C)O)cc1
InChI Key
CPJSUEIXXCENMM-UHFFFAOYSA-N
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)
Names and Synonyms
- Phenacetin Synonym
- Acetamide, N-(4-ethoxyphenyl)- Synonym
- p-Acetophenetidide Synonym
- N-(4-Ethoxyphenyl)acetamide Synonym
- Acetophenetidin Synonym
- Acetophenetin Synonym
- N-Acetyl-p-phenetidine Synonym
- p-Ethoxyacetanilide Synonym
- Aceto-4-phenetidine Synonym
- Phenacetin Synonym
- Phenacetine Synonym
- 4-Ethoxyacetanilide Synonym
- Acetophenetidine Synonym
- 4′-Ethoxyacetanilide Synonym
- Fenidina Synonym
- Fenina Synonym
- Kalmin Synonym
- Pertonal Synonym
- Phenazetin Synonym
- Phenedina Synonym
- Phenidin Synonym
- Phenin Synonym
- N-Acetyl-p-ethoxyaniline Synonym
- N-Acetyl-4-ethoxyaniline Synonym
- 4-(Acetylamino)phenetole Synonym
- Acetphenetidin Synonym
- NSC 7651 Synonym
- 4-Ethoxy-1-acetylaminobenzene Synonym
- Acetparaphenetidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.219 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 |
| 2.6932 | RDKit | |
| Molar Refractivity | 53.00880000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 179.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 179.22 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO2.
