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Molecule
1,3-Benzodioxole-5-Carboxaldehyde Oxime
CAS: 2089-36-3 · C8H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2089-36-3
- Molecular Formula
- C8H7NO3
- Molecular Mass
- 165.15 g/mol
Identifiers
CAS Registry Number
2089-36-3
SMILES
ON=Cc1ccc2c(c1)OCO2
InChI Key
VDAJDWUTRXNYMU-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO3/c10-9-4-6-1-2-7-8(3-6)12-5-11-7/h1-4,10H,5H2
Names and Synonyms
- 1,3-Benzodioxole-5-Carboxaldehyde Oxime Synonym
- 1,3-Benzodioxole-5-carboxaldehyde, oxime Synonym
- Piperonal, oxime Synonym
- 1,3-Benzodioxole-5-carboxaldehyde oxime Synonym
- Piperonaldoxime Synonym
- 3,4-Methylenedioxybenzaldehyde oxime Synonym
- 3,4-Methylenedioxybenzaldoxime Synonym
- NSC 27012 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.15 g/mol | CAS Common Chemistry |
| 165.14799999999997 g/mol | RDKit | |
| 165.148 g/mol | RDKit | |
| Canonical SMILES | ON=CC1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO3/c10-9-4-6-1-2-7-8(3-6)12-5-11-7/h1-4,10H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VDAJDWUTRXNYMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Name | 1,3-Benzodioxole-5-carboxaldehyde oxime | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.05000000000001 Ų | RDKit |
| 51.05 Ų | RDKit | |
| LogP | 1.2233999999999996 | RDKit |
| 1.2234 | RDKit | |
| Molar Refractivity | 41.94550000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 165.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 165.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO3.
