1,2-Dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one CAS#: 19735-89-8; ChemWhat Code: 181544
Identification
| Product Name | 1,2-Dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one |
| IUPAC Name | 5-methyl-2-phenyl-1H-pyrazol-3-one |
| Molecular Structure |  |
| CAS Registry Number | 19735-89-8 |
| EINECS Number | 243-261-8 |
| MDL Number | MFCD00127930 |
| Beilstein Registry Number | No data available |
| Synonyms | 3-methyl-1-phenylpyrazolin-5(4H)-one1-phenyl-3-methyl-2-pyrazolin-5-one |
| Molecular Formula | C10H10N2O |
| Molecular Weight | 174.199 |
| InChI | InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3 |
| InChI Key | KZQYIMCESJLPQH-UHFFFAOYSA-N |
| Canonical SMILES | Cc1cc(=O)n([nH]1)c2ccccc2 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2004/106306 | NOVEL UREIDO – AND AMIDO-PYRAZOLONE DERIVATIVES | 2004 |
Physical Data
| Appearance | Buff Colored Granual Powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 118 – 120 | ethanol |
| 125 – 127 | water |
| 193 – 194 | ethanol |
| 126 – 130 |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 191 – 192 | 17 |
| 192 | 14 |
| 191 | 17 |
| 287 | 265 |
| Density, g·cm-3 | Type (Density) |
| 1.26 | crystallographic |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | 500 |
| Chemical shifts, Spectrum | 1H | chloroform-d1, trifluoroacetic acid | 300 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C | Comment (IR Spectroscopy) |
| Bands | potassium bromide | 27 | |
| Bands, Spectrum | potassium bromide | ||
| Intensity of IR bands, Bands | potassium bromide | ||
| Spectrum | dimethylsulfoxide | 20 – 90 | 1800 – 1500 cm**(-1) |
| Spectrum | tetrahydrofuran | -90 – 20 | 1800 – 1500 cm**(-1) |
| Bands | methanol | 1690 cm**(-1) |
| Description (Mass Spectrometry) |
| electrospray ionisation (ESI), liquid chromatography mass spectrometry (LCMS), spectrum |
| fragmentation pattern |
| spectrum |
| negative ion spectroscopy |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| various solvent(s) | Remark: pH = 2.01-7.37 | 245 | ||
| various solvent(s) | Remark: pH = 9.12 | 209, 245, 344 | ||
| Spectrum | H2SO4 / ethanol | 220 – 290 nm | ||
| Spectrum | ethanol | 220 – 320 nm |
Route of Synthesis (ROS)
| Conditions | Yield |
| In neat (no solvent) at 140℃; for 0.00833333h; Irradiation; Green chemistry; regioselective reaction; | 95% |
| at 100℃; for 3h; | 93% |
| In methanol for 3h; Heating; | 90.5% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
| For more detailed information, please visit ECHA C&L website |
| Source: European Chemicals Agency (ECHA) License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page. License URL: https://echa.europa.eu/web/guest/legal-notice Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446 Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 174.202 |
| logP | 1.945 |
| HBA | 3 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 32.34 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 1,2-Dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one CAS#: 19735-89-8 coupler in composition for oxidation dyeing of keratin fibres |
| 1,2-Dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one CAS#: 19735-89-8 is used as the Solvent dyes, pharmaceuticals and pigments. |
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