CAS No.86-92-0,2,4-Dihydro-5-methyl-2-(4-methylphenyl)-3H-pyrazol-3-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	86-92-0
Name:	2,4-Dihydro-5-methyl-2-(4-methylphenyl)-3H-pyrazol-3-one
Article Data:	29

Formula:	C₁₁H₁₂N₂O
Molecular Weight:	188.229
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;
EINECS:	201-708-4
Density:	1.15 g/cm³
Melting Point:	129 °C
Boiling Point:	365.1 °C at 760 mmHg
Flash Point:	174.6 °C
Appearance:	Light yellow crystalline powder
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	32.67000
LogP:	1.60820

Synthetic route

: 17028-79-4
5-methyl-2-p-tolylpyrazolidin-3-one

: 86-92-0
3-methyl-1-(4-methylphenyl)-2-pyrazolin-5-one

Conditions

Conditions	Yield
With sodium anthraquinone-2-sulfonate; palladium diacetate; potassium carbonate In chlorobenzene at 110℃; for 6h;	97%

: 674-82-8
4-methyleneoxetan-2-one

: 539-44-6
N-4-methylphenylhydrazine

: 86-92-0
3-methyl-1-(4-methylphenyl)-2-pyrazolin-5-one

Conditions

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%

: 141-97-9
ethyl acetoacetate

: 539-44-6
N-4-methylphenylhydrazine

: 86-92-0
3-methyl-1-(4-methylphenyl)-2-pyrazolin-5-one

Conditions

Conditions	Yield
With acetic acid at 100℃; for 1h;	83%
In ethanol Reflux;	65%
In ethanol for 3h; Heating;

: 624-31-7
4-tolyl iodide

: 108-26-9
3-methyl-2-pyrazoline-5-one

: 86-92-0
3-methyl-1-(4-methylphenyl)-2-pyrazolin-5-one

Conditions

Conditions	Yield
With copper(l) iodide; potassium carbonate; N,N`-dimethylethylenediamine In acetonitrile Reflux; Inert atmosphere;	76%

: 637-60-5
p-tolylhydrazine hydrochloride

: 141-97-9
ethyl acetoacetate

: 86-92-0
3-methyl-1-(4-methylphenyl)-2-pyrazolin-5-one

Conditions

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;

: 106-49-0
p-toluidine

: 86-92-0
3-methyl-1-(4-methylphenyl)-2-pyrazolin-5-one

: 105-45-3
acetoacetic acid methyl ester

: 539-44-6
N-4-methylphenylhydrazine

: 86-92-0
3-methyl-1-(4-methylphenyl)-2-pyrazolin-5-one

Conditions

Conditions	Yield
With acetic acid for 24h; Reflux;

: 86-92-0
3-methyl-1-(4-methylphenyl)-2-pyrazolin-5-one

: C11H12N2S

Conditions

Conditions	Yield
With Lawessons reagent In toluene Reflux;	100%
With Lawessons reagent In toluene for 2h; Reflux;	97%

: 102-96-5
(2-nitroethenyl)benzene

: 86-92-0
3-methyl-1-(4-methylphenyl)-2-pyrazolin-5-one

: 1451195-31-5
(R)-5-methyl-4-(2-nitro-1-phenylethyl)-2-p-tolyl-2H-pyrazol-3-ol

Conditions

Conditions	Yield
With quinine In chloroform at 20℃; for 14h; Michael Addition; enantioselective reaction;	99%

: 108-24-7
acetic anhydride

: 92210-53-2
3-nitro-2H-1-benzopyran

: 86-92-0
3-methyl-1-(4-methylphenyl)-2-pyrazolin-5-one

: 3-methyl-4-((3S,4S)-3-nitrochroman-4-yl)-1-(p-tolyl)-1H-pyrazol-5-yl acetate

Conditions

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%

...Expand

Raw Materials

539-44-6

141-97-9

108-26-9

624-31-7

637-60-5

Total:85 Page 1 of 3 1 2 3 Next>>

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

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%.

1-(p-Tolyl)-3-methyl-5-pyrazolone can react with acetoacetic acid ethyl ester to produce 3,4-dimethyl-1-p-tolyl-1H-pyrano[2,3-c]pyrazol-6-one

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,