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Name |
1-(p-Tolyl)-3-methyl-5-pyrazolone |
EINECS | 201-708-4 |
CAS No. | 86-92-0 | Density | 1.15 g/cm3 |
PSA | 32.67000 | LogP | 1.60820 |
Solubility | N/A | Melting Point |
129 °C |
Formula | C11H12N2O | Boiling Point | 365.1 °C at 760 mmHg |
Molecular Weight | 188.229 | Flash Point | 174.6 °C |
Transport Information | N/A | Appearance | Light yellow crystalline powder |
Safety | Risk Codes | 22 | |
Molecular Structure | Hazard Symbols | Xn | |
Synonyms |
2-Pyrazolin-5-one,3-methyl-1-p-tolyl- (6CI,7CI,8CI);1-(p-Tolyl)-3-methylpyrazolone-5;1-p-Tolyl-3-methyl-5-pyrazolone;2,4-Dihydro-5-methyl-2-(4-methylphenyl)-3H-pyrazol-3-one;3-Methyl-1-(4-methylphenyl)-2-pyrazolin-5-one;3-Methyl-1-(4-methylphenyl)-5-pyrazolone;3-Methyl-1-(p-tolyl)-2-pyrazolin-5-one;3-Methyl-1-p-tolyl-5-pyrazolone;2,4-Dihydro-5-methyl-2-(4-methylphenyl)-3H-pyrazol-3-one;3H-pyrazol-3-one, 2,4-dihydro-5-methyl-2-(4-methylphenyl)-;5-methyl-2-(4-methylphenyl)-2,4-dihydro-3H-pyrazol-3-one; |
Article Data | 29 |
5-methyl-2-p-tolylpyrazolidin-3-one
3-methyl-1-(4-methylphenyl)-2-pyrazolin-5-one
Conditions | Yield |
---|---|
With sodium anthraquinone-2-sulfonate; palladium diacetate; potassium carbonate In chlorobenzene at 110℃; for 6h; | 97% |
4-methyleneoxetan-2-one
N-4-methylphenylhydrazine
3-methyl-1-(4-methylphenyl)-2-pyrazolin-5-one
Conditions | Yield |
---|---|
Stage #1: 4-methyleneoxetan-2-one With ammonium hydroxide at 0℃; for 2h; Stage #2: N-4-methylphenylhydrazine at 15℃; for 2.5h; Stage #3: With hydrogenchloride In water for 0.5h; pH=1; | 96.5% |
ethyl acetoacetate
N-4-methylphenylhydrazine
3-methyl-1-(4-methylphenyl)-2-pyrazolin-5-one
Conditions | Yield |
---|---|
With acetic acid at 100℃; for 1h; | 83% |
In ethanol Reflux; | 65% |
In ethanol for 3h; Heating; |
4-tolyl iodide
3-methyl-2-pyrazoline-5-one
3-methyl-1-(4-methylphenyl)-2-pyrazolin-5-one
Conditions | Yield |
---|---|
With copper(l) iodide; potassium carbonate; N,N`-dimethylethylenediamine In acetonitrile Reflux; Inert atmosphere; | 76% |
p-tolylhydrazine hydrochloride
ethyl acetoacetate
3-methyl-1-(4-methylphenyl)-2-pyrazolin-5-one
Conditions | Yield |
---|---|
With triethylamine In ethanol at 60℃; for 24h; Reflux; | |
With sodium acetate In acetic acid Reflux; Inert atmosphere; | |
Stage #1: p-tolylhydrazine hydrochloride With sodium acetate In ethanol; water at 20℃; for 0.0833333h; Stage #2: ethyl acetoacetate In ethanol; water for 3h; Reflux; |
acetoacetic acid methyl ester
N-4-methylphenylhydrazine
3-methyl-1-(4-methylphenyl)-2-pyrazolin-5-one
Conditions | Yield |
---|---|
With acetic acid for 24h; Reflux; |
3-methyl-1-(4-methylphenyl)-2-pyrazolin-5-one
Conditions | Yield |
---|---|
With Lawessons reagent In toluene Reflux; | 100% |
With Lawessons reagent In toluene for 2h; Reflux; | 97% |
(2-nitroethenyl)benzene
3-methyl-1-(4-methylphenyl)-2-pyrazolin-5-one
(R)-5-methyl-4-(2-nitro-1-phenylethyl)-2-p-tolyl-2H-pyrazol-3-ol
Conditions | Yield |
---|---|
With quinine In chloroform at 20℃; for 14h; Michael Addition; enantioselective reaction; | 99% |
acetic anhydride
3-nitro-2H-1-benzopyran
3-methyl-1-(4-methylphenyl)-2-pyrazolin-5-one
Conditions | Yield |
---|---|
Stage #1: 3-nitro-2H-1-benzopyran; 3-methyl-1-(4-methylphenyl)-2-pyrazolin-5-one With quinine In dichloromethane at -15℃; for 96h; Michael Addition; Stage #2: acetic anhydride With triethylamine In dichloromethane at 20℃; for 0.5h; enantioselective reaction; | 98% |
The 1-(p-Tolyl)-3-methyl-5-pyrazolone, with the CAS registry number 86-92-0 and EINECS registry number 201-708-4, has the systematic name of 5-methyl-2-(4-methylphenyl)-2,4-dihydro-3H-pyrazol-3-one. It belongs to the product category of Intermediates of Dyes and Pigments. And the molecular formula of this chemical is C11H12N2O.
The physical properties of 1-(p-Tolyl)-3-methyl-5-pyrazolone are as following: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.9; (4)ACD/LogD (pH 7.4): 0.9; (5)ACD/BCF (pH 5.5): 2.82; (6)ACD/BCF (pH 7.4): 2.82; (7)ACD/KOC (pH 5.5): 73.12; (8)ACD/KOC (pH 7.4): 73.18; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 32.67 Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 55.63 cm3; (15)Molar Volume: 163.6 cm3; (16)Polarizability: 22.05×10-24cm3; (17)Surface Tension: 40.9 dyne/cm; (18)Density: 1.15 g/cm3; (19)Flash Point: 174.6 °C; (20)Enthalpy of Vaporization: 61.14 kJ/mol; (21)Boiling Point: 365.1 °C at 760 mmHg; (22)Vapour Pressure: 1.6E-05 mmHg at 25°C.
Uses of 1-(p-Tolyl)-3-methyl-5-pyrazolone: It can react with acetoacetic acid ethyl ester to produce 3,4-dimethyl-1-p-tolyl-1H-pyrano[2,3-c]pyrazol-6-one. The reaction time is 1 hour with temperature of 150-170°C, and the yield is about 86%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N(/N=C(\C1)C)c2ccc(cc2)C
(2)InChI: InChI=1/C11H12N2O/c1-8-3-5-10(6-4-8)13-11(14)7-9(2)12-13/h3-6H,7H2,1-2H3
(3)InChIKey: IOQOLGUXWSBWHR-UHFFFAOYAE
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | oral | 7450mg/kg (7450mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Personal Communication from LONZA Ltd., CH-4002, Basel, SwitzerlandVol. 26APR1982, |