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Molecule
1-Phenylethanone 2-(1-Phenylethylidene)Hydrazone
CAS: 729-43-1 · C16H16N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 729-43-1
- Molecular Formula
- C16H16N2
- Molecular Mass
- 236.32 g/mol
Identifiers
CAS Registry Number
729-43-1
SMILES
CC(=NN=C(C)c1ccccc1)c1ccccc1
InChI Key
MOKMQSIJAHPSQX-UHFFFAOYSA-N
InChI
InChI=1S/C16H16N2/c1-13(15-9-5-3-6-10-15)17-18-14(2)16-11-7-4-8-12-16/h3-12H,1-2H3
Names and Synonyms
- 1-Phenylethanone 2-(1-Phenylethylidene)Hydrazone Synonym
- Ethanone, 1-phenyl-, 2-(1-phenylethylidene)hydrazone Synonym
- Acetophenone, azine Synonym
- Ethanone, 1-phenyl-, (1-phenylethylidene)hydrazone Synonym
- 1-Phenylethanone 2-(1-phenylethylidene)hydrazone Synonym
- Methylphenyl ketazine Synonym
- NSC 25772 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.32 g/mol | CAS Common Chemistry |
| 236.318 g/mol | RDKit | |
| Canonical SMILES | N(N=C(C=1C=CC=CC1)C)=C(C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H16N2/c1-13(15-9-5-3-6-10-15)17-18-14(2)16-11-7-4-8-12-16/h3-12H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MOKMQSIJAHPSQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129-130 °C | CAS Common Chemistry |
| Name | 1-Phenylethanone 2-(1-phenylethylidene)hydrazone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 24.72 Ų | RDKit |
| LogP | 3.919800000000003 | RDKit |
| 3.9198 | RDKit | |
| Molar Refractivity | 77.30600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 236.131348512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 236.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16N2.
