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Molecule
3-Amino-2-Hydroxyacetophenone
CAS: 70977-72-9 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70977-72-9
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
70977-72-9
SMILES
CC(=O)c1cccc(N)c1O
InChI Key
NLLYXOVHEQVWJF-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-5(10)6-3-2-4-7(9)8(6)11/h2-4,11H,9H2,1H3
Names and Synonyms
- 3-Amino-2-Hydroxyacetophenone Synonym
- Ethanone, 1-(3-amino-2-hydroxyphenyl)- Synonym
- Acetophenone, 3′-amino-2′-hydroxy- Synonym
- 1-(3-Amino-2-hydroxyphenyl)ethanone Synonym
- 2-Acetyl-6-aminophenol Synonym
- 3-Amino-2-hydroxyacetophenone 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(C=1C=CC=C(N)C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-5(10)6-3-2-4-7(9)8(6)11/h2-4,11H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NLLYXOVHEQVWJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-96 °C | CAS Common Chemistry |
| Name | 3-Amino-2-hydroxyacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.1769999999999998 | RDKit |
| 1.177 | RDKit | |
| Molar Refractivity | 42.52370000000001 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
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
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100
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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.
