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Molecule
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
Identifiers
CAS Registry Number
28657-75-2
SMILES
CC(=O)c1cc2c(cc1N)OCO2
InChI Key
DWTHYSZSRJOMSC-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO3/c1-5(11)6-2-8-9(3-7(6)10)13-4-12-8/h2-3H,4,10H2,1H3
Names and Synonyms
- 1-(6-Amino-1,3-Benzodioxol-5-Yl)Ethanone Systematic Name
- Ethanone, 1-(6-amino-1,3-benzodioxol-5-yl)- Synonym
- Acetophenone, 2′-amino-4′,5′-(methylenedioxy)- Synonym
- 1-(6-Amino-1,3-benzodioxol-5-yl)ethanone Synonym
- 4,5-(Methylenedioxy)-2-aminoacetophenone Synonym
- 2-Amino-4,5-(methylenedioxy)acetophenone Synonym
- 2′-Amino-4′,5′-methylenedioxyacetophenone Synonym
- 6-Amino-3,4-methylenedioxyacetophenone Synonym
- 5-Acetyl-6-amino-1,3-benzodioxolane Synonym
- 1-(6-Amino-1,3-dioxaindan-5-yl)ethan-1-one Synonym
- 1-(6-Amino-2H-1,3-benzodioxol-5-yl)ethan-1-one Synonym
- 1-(6-Aminobenzo[d][1,3]dioxol-5-yl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.17 g/mol | CAS Common Chemistry |
| 179.17499999999993 g/mol | RDKit | |
| 179.175 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 |
| 61.55 Ų | RDKit | |
| LogP | 1.2000999999999997 | RDKit |
| 1.2001 | RDKit | |
| Molar Refractivity | 46.98190000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 179.058243148 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
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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.
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MW = 179.17 g/mol. Edit any field — others recompute live.
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