CAS No.119168-77-3,4-Chloro-N-(4-tert-butylbenzyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	119168-77-3
Name:	4-Chloro-N-(4-tert-butylbenzyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
Article Data:	6

Formula:	C₁₈H₂₄ClN₃O
Molecular Weight:	333.861
Synonyms:	AC 801757;Fenpyrad;MK 239;Masai;N-(4-tert-Butylbenzyl)-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide;Pyranica;4-Chloro-N-(4-tert-butylbenzyl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide;
EINECS:	242-070-7
Density:	1.13 g/cm³
Melting Point:	61-62oC
Boiling Point:	468.4 °C at 760 mmHg
Flash Point:	237.1 °C
Hazard Symbols:	Xn
Risk Codes:	22
Safety:	36
Transport Information:	UN 2588
PSA:	46.92000
LogP:	4.25430

Synthetic route

: 1-methyl-3-ethyl-4-chloro-1H-pyrazol-5-ylformylic acid chloride

: 39895-55-1
4-(1,1-dimethylethyl)-benzenemethanamine

: 119168-77-3
tebufenpyrad

Conditions

Conditions	Yield
In toluene at 50℃; for 0.138889h; Time; Temperature;	95.8%

: 4-chloro-5-ethyl-2-methyl-2H-pyrazole-3-carboxylic acid ethyl ester

: 39895-55-1
4-(1,1-dimethylethyl)-benzenemethanamine

: 119168-77-3
tebufenpyrad

Conditions

Conditions	Yield
Stage #1: 4-(1,1-dimethylethyl)-benzenemethanamine With sodium hydride In tetrahydrofuran Inert atmosphere; Stage #2: 4-chloro-5-ethyl-2-methyl-2H-pyrazole-3-carboxylic acid ethyl ester In tetrahydrofuran at 25℃; for 3h; Inert atmosphere;	75%

: ethyl 4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide

: 39895-55-1
4-(1,1-dimethylethyl)-benzenemethanamine

: 119168-77-3
tebufenpyrad

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Specification

The Tebufenpyrad is an organic compound with the formula C₁₈H₂₄ClN₃O. The IUPAC name of this chemical is N-[(4-tert-butylphenyl)methyl]-4-chloro-5-ethyl-2-methylpyrazole-3-carboxamide. With the CAS registry number 119168-77-3, it is also named as 4-Chlor-3-ethyl-1-methyl-N-[4-(2-methyl-2-propanyl)benzyl]-1H-pyrazol-5-carboxamid. The product's categories are Herbicide; Insecticide. Besides, it should be stored in a closed place at temperature of 0 - 6 °C. It is a pyrazole acaricide and insecticide commonly used in commercial greenhouses.

Physical properties about Tebufenpyrad are: (1)ACD/LogP: 3.75; (2)ACD/LogD (pH 5.5): 3.75; (3)ACD/LogD (pH 7.4): 3.75; (4)ACD/BCF (pH 5.5): 415.57; (5)ACD/BCF (pH 7.4): 415.57; (6)ACD/KOC (pH 5.5): 2606.34; (7)ACD/KOC (pH 7.4): 2606.34; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 38.13 Å²; (12)Index of Refraction: 1.565; (13)Molar Refractivity: 95.52 cm³; (14)Molar Volume: 293.1 cm³; (15)Polarizability: 37.86×10^-24cm³; (16)Surface Tension: 37.4 dyne/cm; (17)Density: 1.13 g/cm³; (18)Flash Point: 237.1 °C; (19)Enthalpy of Vaporization: 73.06 kJ/mol; (20)Boiling Point: 468.4 °C at 760 mmHg; (21)Vapour Pressure: 5.99E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by diethyl oxalate and methyl ethyl ketone. This reaction will need reagent Ethanol or toluene.

When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. When you are using it, wear suitable suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2c(nn(c2C(=O)NCc1ccc(cc1)C(C)(C)C)C)CC
(2)InChI: InChI=1/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)
(3)InChIKey: ZZYSLNWGKKDOML-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)
(5)Std. InChIKey: ZZYSLNWGKKDOML-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	210mg/kg (210mg/kg)	BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 20, Pg. 555, 1995.
rabbit	LDLo	oral	100mg/kg (100mg/kg)	LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 20, Pg. 555, 1995.
rat	LC50	inhalation	2660mg/m³ (2660mg/m³)		Agrochemcicals Japan. Vol. (64), Pg. 12, 1994.
rat	LD50	oral	595mg/kg (595mg/kg)		Agrochemcicals Japan. Vol. (64), Pg. 12, 1994.
rat	LD50	skin	> 2gm/kg (2000mg/kg)		Agrochemcicals Japan. Vol. (64), Pg. 12, 1994.