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Isophthalic Dihydrazide
CAS: 2760-98-7 | C8H10N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2760-98-7
Molecular Formula:
C8H10N4O2
Molecular Mass:
194.19 g/mol
Names and Synonyms:
Isophthalic Dihydrazide
1,3-Benzenedicarboxylic acid, 1,3-dihydrazide
Isophthalic acid, dihydrazide
1,3-Benzenedicarboxylic acid, dihydrazide
417
Isophthalic acid hydrazide
Isophthalic dihydrazide
Isophthalyl dihydrazide
1,3-Phenylenebiscarbohydrazide
Isophthalic hydrazide
Isophthaloyl hydrazide
Isophthaloyl dihydrazide
NSC 75606
IDH-S
Identifiers:
SMILES:
NN=C(O)c1cccc(C(O)=NN)c1
InChI:
InChI=1S/C8H10N4O2/c9-11-7(13)5-2-1-3-6(4-5)8(14)12-10/h1-4H,9-10H2,(H,11,13)(H,12,14)
Key Properties
Melting Point
226-230 °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 | 194.19 g/mol | CAS Common Chemistry |
| 194.194 g/mol | RDKit | |
| 194.08037556 g/mol | RDKit | |
| Canonical SMILES | O=C(NN)C1=CC=CC(=C1)C(=O)NN | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N4O2/c9-11-7(13)5-2-1-3-6(4-5)8(14)12-10/h1-4H,9-10H2,(H,11,13)(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=UTTHLMXOSUFZCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 226-230 °C | CAS Common Chemistry |
| Name | Isophthalic dihydrazide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 117.22 Ų | RDKit |
| LogP | 0.043200000000000016 | RDKit |
| Molar Refractivity | 53.1484 | RDKit |
