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Molecule
4-Hydroxy-3,5-Dimethoxybenzoic Acid Hydrazide
CAS: 1443-76-1 · C9H12N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1443-76-1
- Molecular Formula
- C9H12N2O4
- Molecular Mass
- 212.20 g/mol
Identifiers
CAS Registry Number
1443-76-1
SMILES
COc1cc(C(O)=NN)cc(OC)c1O
InChI Key
AKZAAANGIPRVDU-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N2O4/c1-14-6-3-5(9(13)11-10)4-7(15-2)8(6)12/h3-4,12H,10H2,1-2H3,(H,11,13)
Names and Synonyms
- 4-Hydroxy-3,5-Dimethoxybenzoic Acid Hydrazide Synonym
- Benzoic acid, 4-hydroxy-3,5-dimethoxy-, hydrazide Synonym
- 4-Hydroxy-3,5-dimethoxybenzoic acid hydrazide Synonym
- 3,5-Dimethoxy-4-hydroxybenzoic acid hydrazide Synonym
- NSC 77902 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.20 g/mol | CAS Common Chemistry |
| 212.205 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)C1=CC(OC)=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O4/c1-14-6-3-5(9(13)11-10)4-7(15-2)8(6)12/h3-4,12H,10H2,1-2H3,(H,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=AKZAAANGIPRVDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-215 °C | CAS Common Chemistry |
| Name | 4-Hydroxy-3,5-dimethoxybenzoic acid hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.30000000000001 Ų | RDKit |
| 97.3 Ų | RDKit | |
| LogP | 0.5876999999999999 | RDKit |
| 0.5877 | RDKit | |
| Molar Refractivity | 54.56400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 212.079706864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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40
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 = 212.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12N2O4.
