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| CAS No.: | 1131-16-4 |
|---|---|
| Name: | 3,5-DIMETHYL-1-PHENYLPYRAZOLE |
| Molecular Structure: | |
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| Formula: | C11H12N2 |
| Molecular Weight: | 172.23 |
| Synonyms: | 3,5-Dimethyl-1-phenyl-1H-pyrazole;1-Phenyl-3,5-dimethylpyrazole;3,5-Dimethyl-1-phenylpyrazole; |
| EINECS: | 214-462-8 |
| Density: | 1.03 g/cm3 |
| Melting Point: | 144-145°C |
| Boiling Point: | 272.5 °C at 760 mmHg |
| Flash Point: | 118.6 °C |
| Appearance: | Clear orange liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 17.82000 |
| LogP: | 2.48910 |
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Specification
The 1H-Pyrazole,3,5-dimethyl-1-phenyl-, with the CAS registry number 1131-16-4, is also known as 1-Phenyl-3,5-dimethylpyrazole. Its EINECS number is 214-462-8. This chemical's molecular formula is C11H12N2 and molecular weight is 172.23. What's more, its IUPAC name is 3,5-dimethyl-1-phenylpyrazole.
Physical properties of 1H-Pyrazole,3,5-dimethyl-1-phenyl- are: (1)ACD/LogP: 3.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.04; (4)ACD/LogD (pH 7.4): 3.04; (5)ACD/BCF (pH 5.5): 119.34; (6)ACD/BCF (pH 7.4): 119.44; (7)ACD/KOC (pH 5.5): 1066.8; (8)ACD/KOC (pH 7.4): 1067.63; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 54.77 cm3; (15)Molar Volume: 166.3 cm3; (16)Polarizability: 21.71×10-24cm3; (17)Surface Tension: 36.3 dyne/cm; (18)Density: 1.03 g/cm3; (19)Flash Point: 118.6 °C; (20)Enthalpy of Vaporization: 49.02 kJ/mol; (21)Boiling Point: 272.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0101 mmHg at 25°C.
Preparation: this chemical can be prepared by phenylhydrazine and 3-acetyl-pentane-2,4-dione at the ambient temperature. This reaction will need reagent conc. hydrochloric acid and solvents methanol, H2O with the reaction time of 20 hours. The yield is about 93%.
Uses of 1H-Pyrazole,3,5-dimethyl-1-phenyl-: it can be used to produce 5-(3',5'-dimethyl-1'-phenyl-4'-pyrazolylmethylene)-2(5H)-furanone by heating. It will need and solvents acetic acid, acetic anhydride. The reaction time is 24 hours. The yield is about 59%.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: n1c(cc(n1c2ccccc2)C)C
(2)Std. InChI: InChI=1S/C11H12N2/c1-9-8-10(2)13(12-9)11-6-4-3-5-7-11/h3-8H,1-2H3
(3)Std. InChIKey: ULPMPUPEFBDQQA-UHFFFAOYSA-N