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4-Formylantipyrine
CAS: 950-81-2 | C12H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
950-81-2
Molecular Formula:
C12H12N2O2
Molecular Mass:
216.24 g/mol
Names and Synonyms:
4-Formylantipyrine
1H-Pyrazole-4-carboxaldehyde, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-
Antipyraldehyde
2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carboxaldehyde
2,3-Dimethyl-4-formyl-1-phenyl-5-pyrazolone
4-Formylantipyrine
4-Antipyrinecarboxaldehyde
2,3-Dimethyl-5-oxo-1-phenyl-3-pyrazoline-4-carboxaldehyde
4-Formyl-2,3-dimethyl-1-phenyl-3-pyrazoline-5-one
4-Formyl-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
NSC 60408
1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxaldehyde
1,5-Dimethyl-3-oxo-2-phenylpyrazole-4-carbaldehyde
1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carbaldehyde
Identifiers:
SMILES:
Cc1c(C=O)c(=O)n(-c2ccccc2)n1C
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
Key Properties
Melting Point
161 °C @ Solvent: Chloroform
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 | 216.24 g/mol | CAS Common Chemistry |
| 216.24000000000004 g/mol | RDKit | |
| 216.089877624 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 |
| 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 |
| Molar Refractivity | 61.134500000000024 | RDKit |
