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Molecule
Ethanone, 1-(6-Amino-1,3-Benzodioxol-5-Yl)-, Hydrochloride (1:1)
CAS: 93983-01-8 · C9H10ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 93983-01-8
- Molecular Formula
- C9H10ClNO3
- Molecular Mass
- 215.64 g/mol
Identifiers
CAS Registry Number
93983-01-8
SMILES
CC(=O)c1cc2c(cc1N)OCO2.Cl
InChI Key
PIVDPBIZDWHINL-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO3.ClH/c1-5(11)6-2-8-9(3-7(6)10)13-4-12-8;/h2-3H,4,10H2,1H3;1H
Names and Synonyms
- Ethanone, 1-(6-Amino-1,3-Benzodioxol-5-Yl)-, Hydrochloride (1:1) Synonym
- Ethanone, 1-(6-amino-1,3-benzodioxol-5-yl)-, hydrochloride (1:1) Synonym
- Ethanone, 1-(6-amino-1,3-benzodioxol-5-yl)-, hydrochloride Synonym
- 2′-Amino-4′,5′-methylenedioxyacetophenone hydrochloride Synonym
- 1-(6-Aminobenzo[d][1,3]dioxol-5-yl)ethanone hydrochloride Synonym
- 1-(6-Amino-2H-1,3-benzodioxol-5-yl)ethan-1-one hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.64 g/mol | CAS Common Chemistry |
| 215.63599999999994 g/mol | RDKit | |
| 215.636 g/mol | RDKit | |
| 215.633 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(C1=CC=2OCOC2C=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3.ClH/c1-5(11)6-2-8-9(3-7(6)10)13-4-12-8;/h2-3H,4,10H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PIVDPBIZDWHINL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanone, 1-(6-amino-1,3-benzodioxol-5-yl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.6218999999999997 | RDKit |
| 1.6219 | RDKit | |
| 1.48 | chempirical lib | |
| Molar Refractivity | 54.22990000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 215.03492086 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 215.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10ClNO3.
