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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 Weight:
151.16499999999996 g/mol
Names and Synonyms:
2′-Amino-3′-Hydroxyacetophenone
1-(2-Amino-3-hydroxyphenyl)ethan-1-one
2′-Amino-3′-hydroxyacetophenone
2-Amino-3-hydroxyphenyl methyl ketone
1-(2-Amino-3-hydroxyphenyl)ethanone
Acetophenone, 2′-amino-3′-hydroxy-
Ethanone, 1-(2-amino-3-hydroxyphenyl)-
Identifiers:
SMILES:
CC(=O)c1cccc(O)c1N
InChI:
InChI=1S/C8H9NO2/c1-5(10)6-3-2-4-7(11)8(6)9/h2-4,11H,9H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.17 g/mol | Legacy Database |
| cas-canonical-smile | O=C(C=1C=CC=C(O)C1N)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H9NO2/c1-5(10)6-3-2-4-7(11)8(6)9/h2-4,11H,9H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=DIIASMSSGMRMQF-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 179-181 °C | Legacy Database | |
| cas-name | 2′-Amino-3′-hydroxyacetophenone | Legacy Database | |
| LogP | 1.1769999999999998 | RDKit | |
| Molecular | Molecular Weight | 151.16499999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.063328528 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 63.31999999999999 Ų | RDKit |
| Molar | Molar Refractivity | 42.52370000000001 | RDKit |
