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Diphenylcarbazone
CAS: 538-62-5 | C13H12N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
538-62-5
Molecular Formula:
C13H12N4O
Molecular Mass:
240.27 g/mol
Names and Synonyms:
Diphenylcarbazone
Diazenecarboxylic acid, 2-phenyl-, 2-phenylhydrazide
Formic acid, (phenylazo)-, 2-phenylhydrazide
Diazenecarboxylic acid, phenyl-, 2-phenylhydrazide
Diphenylcarbazone
s-Diphenylcarbazone
Hydrazinecarboxamide, 2-phenyl-N-(phenylimino)-
1,5-Diphenylcarbazone
Diazenecarbohydrazonic acid, N,2-diphenyl-
3-Hydroxy-1,5-diphenylformazan
1-Anilino-3-phenyliminourea
Identifiers:
SMILES:
OC(N=Nc1ccccc1)=NNc1ccccc1
InChI:
InChI=1S/C13H12N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)
Key Properties
Melting Point
157 °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 | 240.27 g/mol | CAS Common Chemistry |
| 240.26600000000002 g/mol | RDKit | |
| 240.101111004 g/mol | RDKit | |
| Canonical SMILES | O=C(N=NC=1C=CC=CC1)NNC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18) | CAS Common Chemistry |
| InChI Key | InChIKey=ZFWAHZCOKGWUIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157 °C (decomp) | CAS Common Chemistry |
| Name | Diphenylcarbazone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.34 Ų | RDKit |
| LogP | 3.711400000000001 | RDKit |
| Molar Refractivity | 71.08650000000003 | RDKit |
