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3-Acetamidophenol
CAS: 621-42-1 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
621-42-1
Molecular Formula:
C8H9NO2
Molecular Mass:
151.17 g/mol
Names and Synonyms:
3-Acetamidophenol
Acetamide, N-(3-hydroxyphenyl)-
Acetanilide, 3′-hydroxy-
N-(3-Hydroxyphenyl)acetamide
m-Hydroxyacetanilide
Metalid
Pedituss
Pyrapap
Rystal
m-Acetamidophenol
3′-Hydroxyacetanilide
3-(Acetylamino)phenol
Metacetamol
N-Acetyl-m-aminophenol
m-(Acetylamino)phenol
BS 479
3-(Acetylamino)-1-hydroxybenzene
3-Acetamidophenol
N-Acetyl-3-hydroxyaniline
BS 749
NSC 3990
Identifiers:
SMILES:
CC(O)=Nc1cccc(O)c1
InChI:
InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)
Key Properties
Melting Point
147 °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 | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| 151.063328528 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 |
| LogP | 2.0000999999999998 | RDKit |
| Molar Refractivity | 43.504600000000025 | RDKit |
