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3,4-Dihydroxybenzoic Acid Hydrazide
CAS: 39635-11-5 | C7H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39635-11-5
Molecular Formula:
C7H8N2O3
Molecular Mass:
168.15 g/mol
Names and Synonyms:
3,4-Dihydroxybenzoic Acid Hydrazide
Benzoic acid, 3,4-dihydroxy-, hydrazide
Protocatechuic acid, hydrazide
3,4-Dihydroxybenzoic acid hydrazide
3,4-Dihydroxybenzoylhydrazine
3,4-Dihydroxybenzoyl hydrazide
3,4-Dihydroxybenzohydrazide
Identifiers:
SMILES:
NN=C(O)c1ccc(O)c(O)c1
InChI:
InChI=1S/C7H8N2O3/c8-9-7(12)4-1-2-5(10)6(11)3-4/h1-3,10-11H,8H2,(H,9,12)
Key Properties
Melting Point
260 °C (decomp)
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 | 168.15 g/mol | CAS Common Chemistry |
| 168.152 g/mol | RDKit | |
| 168.053492116 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)C1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O3/c8-9-7(12)4-1-2-5(10)6(11)3-4/h1-3,10-11H,8H2,(H,9,12) | CAS Common Chemistry |
| InChI Key | InChIKey=WGXWEXNJRZMIPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260 °C (decomp) | CAS Common Chemistry |
| Name | 3,4-Dihydroxybenzoic acid hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 5 | chempirical lib | |
| Hydrogen Bond Donors | 4 | RDKit |
| 5 | chempirical lib | |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.07000000000001 Ų | RDKit |
| 99.07 Ų | RDKit | |
| LogP | 0.2760999999999999 | RDKit |
| 0.2761 | RDKit | |
| -0.23 | chempirical lib | |
| Molar Refractivity | 43.12480000000001 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
Related Molecules
Other compounds with formula C7H8N2O3
