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1-(6-Amino-1,3-Benzodioxol-5-Yl)Ethanone
CAS: 28657-75-2 | C9H9NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
28657-75-2
Molecular Formula:
C9H9NO3
Molecular Mass:
179.17 g/mol
Names and Synonyms:
1-(6-Amino-1,3-Benzodioxol-5-Yl)Ethanone
Ethanone, 1-(6-amino-1,3-benzodioxol-5-yl)-
Acetophenone, 2′-amino-4′,5′-(methylenedioxy)-
1-(6-Amino-1,3-benzodioxol-5-yl)ethanone
4,5-(Methylenedioxy)-2-aminoacetophenone
2-Amino-4,5-(methylenedioxy)acetophenone
2′-Amino-4′,5′-methylenedioxyacetophenone
6-Amino-3,4-methylenedioxyacetophenone
5-Acetyl-6-amino-1,3-benzodioxolane
1-(6-Amino-1,3-dioxaindan-5-yl)ethan-1-one
1-(6-Amino-2H-1,3-benzodioxol-5-yl)ethan-1-one
1-(6-Aminobenzo[d][1,3]dioxol-5-yl)ethanone
Identifiers:
SMILES:
CC(=O)c1cc2c(cc1N)OCO2
InChI:
InChI=1S/C9H9NO3/c1-5(11)6-2-8-9(3-7(6)10)13-4-12-8/h2-3H,4,10H2,1H3
Key Properties
Melting Point
170-171 °C @ Solvent: Ethanol
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 | 179.17 g/mol | CAS Common Chemistry |
| 179.17499999999993 g/mol | RDKit | |
| 179.058243148 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=2OCOC2C=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3/c1-5(11)6-2-8-9(3-7(6)10)13-4-12-8/h2-3H,4,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DWTHYSZSRJOMSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-171 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1-(6-Amino-1,3-benzodioxol-5-yl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.55000000000001 Ų | RDKit |
| LogP | 1.2000999999999997 | RDKit |
| Molar Refractivity | 46.98190000000002 | RDKit |
