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Molecule
Diphenylcarbazone
CAS: 538-62-5 · C13H12N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 538-62-5
- Molecular Formula
- C13H12N4O
- Molecular Mass
- 240.27 g/mol
Identifiers
CAS Registry Number
538-62-5
SMILES
OC(N=Nc1ccccc1)=NNc1ccccc1
InChI Key
ZFWAHZCOKGWUIT-UHFFFAOYSA-N
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)
Names and Synonyms
- Diphenylcarbazone Synonym
- Diazenecarboxylic acid, 2-phenyl-, 2-phenylhydrazide Synonym
- Formic acid, (phenylazo)-, 2-phenylhydrazide Synonym
- Diazenecarboxylic acid, phenyl-, 2-phenylhydrazide Synonym
- Diphenylcarbazone Synonym
- s-Diphenylcarbazone Synonym
- Hydrazinecarboxamide, 2-phenyl-N-(phenylimino)- Synonym
- 1,5-Diphenylcarbazone Synonym
- Diazenecarbohydrazonic acid, N,2-diphenyl- Synonym
- 3-Hydroxy-1,5-diphenylformazan Synonym
- 1-Anilino-3-phenyliminourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.27 g/mol | CAS Common Chemistry |
| 240.26600000000002 g/mol | RDKit | |
| 240.266 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 |
| 3.7114 | RDKit | |
| Molar Refractivity | 71.08650000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 240.101111004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 240.27 g/mol. Edit any field — others recompute live.
