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1,3-Benzodioxole-5-Carboxylic Acid, Hydrazide
CAS: 22026-39-7 | C8H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22026-39-7
Molecular Formula:
C8H8N2O3
Molecular Mass:
180.16 g/mol
Names and Synonyms:
1,3-Benzodioxole-5-Carboxylic Acid, Hydrazide
1,3-Benzodioxole-5-carboxylic acid, hydrazide
Piperonylic acid, hydrazide
3,4-(Methylenedioxy)benzohydrazide
3,4-Methylenedioxybenzhydrazide
2H-Benzo[d]-1,3-dioxolane-5-carbohydrazide
1,3-Benzodioxole-5-carbohydrazide
5-(Hydrazinocarbonyl)benzo[d][1,3]dioxole
Benzo[d][1,3]dioxole-5-carbohydrazide
1,3-Dioxaindane-5-carbohydrazide
2H-1,3-Benzodioxole-5-carbohydrazide
Identifiers:
SMILES:
NN=C(O)c1ccc2c(c1)OCO2
InChI:
InChI=1S/C8H8N2O3/c9-10-8(11)5-1-2-6-7(3-5)13-4-12-6/h1-3H,4,9H2,(H,10,11)
Key Properties
Melting Point
175-176 °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 | 180.16 g/mol | CAS Common Chemistry |
| 180.16299999999995 g/mol | RDKit | |
| 180.053492116 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)C1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O3/c9-10-8(11)5-1-2-6-7(3-5)13-4-12-6/h1-3H,4,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RAXBGBHBUFGWPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-176 °C | CAS Common Chemistry |
| Name | 1,3-Benzodioxole-5-carboxylic acid, hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.07000000000001 Ų | RDKit |
| LogP | 0.5935999999999999 | RDKit |
| Molar Refractivity | 45.91820000000001 | RDKit |
