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Ethanone, 1-(3,4-Dihydroxyphenyl)-2-(Methylamino)-, Hydrochloride (1:1)
CAS: 62-13-5 | C9H12ClNO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
62-13-5
Molecular Formula:
C9H12ClNO3
Molecular Mass:
217.65 g/mol
Names and Synonyms:
Ethanone, 1-(3,4-Dihydroxyphenyl)-2-(Methylamino)-, Hydrochloride (1:1)
Ethanone, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-, hydrochloride (1:1)
Acetophenone, 3′,4′-dihydroxy-2-(methylamino)-, hydrochloride
Adrenalone hydrochloride
Ethanone, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-, hydrochloride
Adrenone hydrochloride
Kephrine hydrochloride
α-Methylamino-3′,4′-dihydroxyacetophenone hydrochloride
α-Methylamino-3,4-dihydroxyacetophenone hydrochloride
Styphnonasal
[2-(3,4-Dihydroxyphenyl)-2-oxoethyl](methyl)azanium chloride
1-(3,4-Dihydroxyphenyl)-2-(methylamino)ethan-1-one hydrochloride
Identifiers:
SMILES:
CNCC(=O)c1ccc(O)c(O)c1.Cl
InChI:
InChI=1S/C9H11NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,10-12H,5H2,1H3;1H
Key Properties
Melting Point
243 °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 | 217.65 g/mol | CAS Common Chemistry |
| 217.652 g/mol | RDKit | |
| 217.050570924 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(C1=CC=C(O)C(O)=C1)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,10-12H,5H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=CSRRBDMYOUQTCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243 °C | CAS Common Chemistry |
| Name | Ethanone, 1-(3,4-dihydroxyphenyl)-2-(methylamino)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.56 Ų | RDKit |
| LogP | 0.9217 | RDKit |
| Molar Refractivity | 55.27680000000003 | RDKit |
