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Molecule
4-Formylantipyrine
CAS: 950-81-2 · C12H12N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 950-81-2
- Molecular Formula
- C12H12N2O2
- Molecular Mass
- 216.24 g/mol
Identifiers
CAS Registry Number
950-81-2
SMILES
Cc1c(C=O)c(=O)n(-c2ccccc2)n1C
InChI Key
QFYZFYDOEJZMDX-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
Names and Synonyms
- 4-Formylantipyrine Synonym
- 1H-Pyrazole-4-carboxaldehyde, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl- Synonym
- Antipyraldehyde Synonym
- 2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carboxaldehyde Synonym
- 2,3-Dimethyl-4-formyl-1-phenyl-5-pyrazolone Synonym
- 4-Formylantipyrine Synonym
- 4-Antipyrinecarboxaldehyde Synonym
- 2,3-Dimethyl-5-oxo-1-phenyl-3-pyrazoline-4-carboxaldehyde Synonym
- 4-Formyl-2,3-dimethyl-1-phenyl-3-pyrazoline-5-one Synonym
- 4-Formyl-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one Synonym
- NSC 60408 Synonym
- 1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxaldehyde Synonym
- 1,5-Dimethyl-3-oxo-2-phenylpyrazole-4-carbaldehyde Synonym
- 1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.24 g/mol | CAS Common Chemistry |
| 216.24000000000004 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C(=O)N(C=2C=CC=CC2)N(C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QFYZFYDOEJZMDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161 °C @ Solvent: Chloroform | CAS Common Chemistry |
| Name | 4-Formylantipyrine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.0 Ų | RDKit |
| LogP | 1.2969199999999999 | RDKit |
| 1.2969 | RDKit | |
| Molar Refractivity | 61.134500000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 216.089877624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 216.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2O2.
