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Molecule
3-Acetamidophenol
CAS: 621-42-1 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 621-42-1
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
621-42-1
SMILES
CC(O)=Nc1cccc(O)c1
InChI Key
QLNWXBAGRTUKKI-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)
Names and Synonyms
- 3-Acetamidophenol Synonym
- Acetamide, N-(3-hydroxyphenyl)- Synonym
- Acetanilide, 3′-hydroxy- Synonym
- N-(3-Hydroxyphenyl)acetamide Synonym
- m-Hydroxyacetanilide Synonym
- Metalid Synonym
- Pedituss Synonym
- Pyrapap Synonym
- Rystal Synonym
- m-Acetamidophenol Synonym
- 3′-Hydroxyacetanilide Synonym
- 3-(Acetylamino)phenol Synonym
- Metacetamol Synonym
- N-Acetyl-m-aminophenol Synonym
- m-(Acetylamino)phenol Synonym
- BS 479 Synonym
- 3-(Acetylamino)-1-hydroxybenzene Synonym
- 3-Acetamidophenol Synonym
- N-Acetyl-3-hydroxyaniline Synonym
- BS 749 Synonym
- NSC 3990 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=C(O)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=QLNWXBAGRTUKKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147 °C | CAS Common Chemistry |
| Name | 3-Acetamidophenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.82000000000001 Ų | RDKit |
| 52.82 Ų | RDKit | |
| LogP | 2.0000999999999998 | RDKit |
| 2.0001 | RDKit | |
| Molar Refractivity | 43.504600000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 151.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
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 = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
