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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
Names and Synonyms:
1,3-Benzodioxole-5-Carboxaldehyde Oxime
1,3-Benzodioxole-5-carboxaldehyde, oxime
Piperonal, oxime
1,3-Benzodioxole-5-carboxaldehyde oxime
Piperonaldoxime
3,4-Methylenedioxybenzaldehyde oxime
3,4-Methylenedioxybenzaldoxime
NSC 27012
Identifiers:
SMILES:
ON=Cc1ccc2c(c1)OCO2
InChI:
InChI=1S/C8H7NO3/c10-9-4-6-1-2-7-8(3-6)12-5-11-7/h1-4,10H,5H2
Key Properties
Melting Point
86 °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 | 165.15 g/mol | CAS Common Chemistry |
| 165.14799999999997 g/mol | RDKit | |
| 165.042593084 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 |
| LogP | 1.2233999999999996 | RDKit |
| Molar Refractivity | 41.94550000000002 | RDKit |
