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Antipyrine
CAS: 60-80-0 | C11H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60-80-0
Molecular Formula:
C11H12N2O
Molecular Mass:
188.23 g/mol
Names and Synonyms:
Antipyrine
3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-2-phenyl-
Antipyrine
1,2-Dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one
Analgesine
Anodynine
Dimethyloxychinizin
Dimethyloxyquinazine
2,3-Dimethyl-1-phenyl-3-pyrazolin-5-one
2,3-Dimethyl-1-phenyl-5-pyrazolone
Fenazone
Oxydimethylquinazine
Parodyne
Phenazone
1-Phenyl-2,3-dimethyl-5-pyrazolone
Sedatine
Phenazone (pharmaceutical)
Azophen
Phenylone
Antipyrin
Phenazon
Antipirin
Phenylon
Anodynin
Pyrazophyl
Sedatin
Methozin
Apirelina
Azophene
Analgesin
Dentigoa N
Eu-Med mono
1,5-Dimethyl-2-phenyl-1,2-dihydropyrazol-3-one
NSC 7945
1,5-Dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
1,5-Dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
1,5-Dimethyl-2-phenylpyrazol-3-one
1,5-Dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
Identifiers:
SMILES:
Cc1cc(=O)n(-c2ccccc2)n1C
InChI:
InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
Key Properties
Boiling Point
319 °C
CAS Common Chemistry
Melting Point
113 °C
CAS Common Chemistry
Density
1.19 g/cm³
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 | 188.23 g/mol | CAS Common Chemistry |
| 188.23000000000002 g/mol | RDKit | |
| 188.094963004 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.19 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 319 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(N(N1C=2C=CC=CC2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113 °C | CAS Common Chemistry |
| Name | Antipyrine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.93 Ų | RDKit |
| LogP | 1.4844199999999999 | RDKit |
| Molar Refractivity | 55.74700000000003 | RDKit |
