Back to Search
Molecule
2′-Amino-3′-Hydroxyacetophenone
CAS: 4502-10-7 · C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4502-10-7
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
4502-10-7
SMILES
CC(=O)c1cccc(O)c1N
InChI Key
DIIASMSSGMRMQF-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-5(10)6-3-2-4-7(11)8(6)9/h2-4,11H,9H2,1H3
Names and Synonyms
- 2′-Amino-3′-Hydroxyacetophenone Systematic Name
- Ethanone, 1-(2-amino-3-hydroxyphenyl)- Synonym
- Acetophenone, 2′-amino-3′-hydroxy- Synonym
- 1-(2-Amino-3-hydroxyphenyl)ethanone Synonym
- 2-Amino-3-hydroxyphenyl methyl ketone Synonym
- 2′-Amino-3′-hydroxyacetophenone Synonym
- 1-(2-Amino-3-hydroxyphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.16499999999996 g/mol | RDKit | |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=C(O)C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-5(10)6-3-2-4-7(11)8(6)9/h2-4,11H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DIIASMSSGMRMQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179-181 °C | CAS Common Chemistry |
| Name | 2′-Amino-3′-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 | 63.31999999999999 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
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
Convert
Quick conversion
MW = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
