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Benzoic Acid, 3,4-Diethoxy-, Hydrazide
CAS: 380482-31-5 | C11H16N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
380482-31-5
Molecular Formula:
C11H16N2O3
Molecular Mass:
224.26 g/mol
Names and Synonyms:
Benzoic Acid, 3,4-Diethoxy-, Hydrazide
Benzoic acid, 3,4-diethoxy-, hydrazide
3,4-Diethoxybenzohydrazide
3,4-Diethoxy-benzoic acid hydrazide
3,4-Diethoxybenzhydrazide
Identifiers:
SMILES:
CCOc1ccc(C(O)=NN)cc1OCC
InChI:
InChI=1S/C11H16N2O3/c1-3-15-9-6-5-8(11(14)13-12)7-10(9)16-4-2/h5-7H,3-4,12H2,1-2H3,(H,13,14)
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 | 224.26 g/mol | CAS Common Chemistry |
| 224.25999999999993 g/mol | RDKit | |
| 224.116092372 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)C1=CC=C(OCC)C(OCC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O3/c1-3-15-9-6-5-8(11(14)13-12)7-10(9)16-4-2/h5-7H,3-4,12H2,1-2H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=UXWHTJPMGMMDNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3,4-diethoxy-, hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.07000000000001 Ų | RDKit |
| LogP | 1.6622999999999999 | RDKit |
| Molar Refractivity | 62.13320000000002 | RDKit |
