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3,4,5-Trimethoxybenzohydrazide
CAS: 3291-03-0 | C10H14N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3291-03-0
Molecular Formula:
C10H14N2O4
Molecular Mass:
226.23 g/mol
Names and Synonyms:
3,4,5-Trimethoxybenzohydrazide
Benzoic acid, 3,4,5-trimethoxy-, hydrazide
3,4,5-Trimethoxybenzoic acid hydrazide
3,4,5-Trimethoxybenzoic hydrazide
(3,4,5-Trimethoxybenzoyl)hydrazine
3,4,5-Trimethoxybenzohydrazide
NSC 39075
3,4,5-Trimethoxybenzoylhydrazide
Identifiers:
SMILES:
COc1cc(C(O)=NN)cc(OC)c1OC
InChI:
InChI=1S/C10H14N2O4/c1-14-7-4-6(10(13)12-11)5-8(15-2)9(7)16-3/h4-5H,11H2,1-3H3,(H,12,13)
Key Properties
Melting Point
158-159 °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 | 226.23 g/mol | CAS Common Chemistry |
| 226.232 g/mol | RDKit | |
| 226.095356928 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)C1=CC(OC)=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2O4/c1-14-7-4-6(10(13)12-11)5-8(15-2)9(7)16-3/h4-5H,11H2,1-3H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=KQXHMNUXNHQSOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-159 °C | CAS Common Chemistry |
| Name | 3,4,5-Trimethoxybenzohydrazide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.30000000000001 Ų | RDKit |
| LogP | 0.8907 | RDKit |
| Molar Refractivity | 59.45120000000003 | RDKit |
