CAS No.81335-37-7,Imazaquin acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	81335-37-7
Name:	Imazaquin acid
Article Data:	22

Formula:	C₁₇H₁₇N₃O₃
Molecular Weight:	311.34
Synonyms:	2-(4-Isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-3-quinolinecarboxylic acid;AC252214;2-(5-Isopropyl-5-methyl-4-oxo-2-imidazolin-2-yl)-3-quinolinecarboxylic acid;Scepter Herbicide;3-Quinolinecarboxylicacid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-;Scepter;Toneup;
Density:	1.35 g/cm³
Melting Point:	219-224 °C
Boiling Point:	476.8 °C at 760 mmHg
Flash Point:	242.1 °C
Appearance:	white solid
Hazard Symbols:	Xn
Risk Codes:	21
Safety:	36
PSA:	91.65000
LogP:	1.98850

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Specification

The Imazaquin acid, with the CAS registry number 81335-37-7, is also known as 3-Quinolinecarboxylicacid, 2-[4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-. It belongs to the product categories of Alphabetic; Analytical Standards; Herbicides; Imidazolinone; IPesticides & Metabolites; Alpha sort; H-M Analytical Standards; Pesticides & Metabolites. This chemical's molecular formula is C₁₇H₁₇N₃O₃ and molecular weight is 311.34. What's more, its systematic name is 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid. Its classification codes are: (1)Agricultural Chemical; (2)Herbicide. Its storage temperature is 0-6 °C. It is a effective, broad-spectrum herbicide imidazolinone. It's uesd for control in annual broadleaf weeds in spring soybean. It is harmful in contact with skin. When using it, you need wear suitable protective clothing.

Physical properties of Imazaquin acid are: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.04; (4)ACD/LogD (pH 7.4): -0.97; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.79; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 71.86 Å²; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 84.93 cm³; (15)Molar Volume: 229.4 cm³; (16)Polarizability: 33.67×10^-24cm³; (17)Surface Tension: 51.5 dyne/cm; (18)Density: 1.35 g/cm³; (19)Flash Point: 242.1 °C; (20)Enthalpy of Vaporization: 78.01 kJ/mol; (21)Boiling Point: 476.8 °C at 760 mmHg; (22)Vapour Pressure: 6.75E-10 mmHg at 25°C.

Preparation: dissolve 40 g 2-amino-2, 3-dimethyl butyrylamide in 500 mL acetonitrile, and add 60 g quinoline-2, 3-dicarboxylic acid anhydride at the temperature of 50-60 °C. The reaction time is 2 hours. Cool the product to normal temperature and filter out solid. Dissolve the solid in 435 mL 1. 5 mol/L sodium hydroxide solution, and then heat at the temperature of 80-85 °C for 2 hours, and finally Imazaquin acid is obtained. The yield is 82%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2c(nc1ccccc1c2)/C3=N/C(C(=O)N3)(C(C)C)C
(2)Std. InChI: InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)
(3)Std. InChIKey: CABMTIJINOIHOD-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
duck	LD50	oral	> 2150mg/kg (2150mg/kg)	Pesticide Manual. Vol. 9, Pg. 488, 1991.
mouse	LD50	oral	1752mg/kg (1752mg/kg)	Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 24, Pg. 245, 1999.
quail	LD50	oral	> 2150mg/kg (2150mg/kg)	Pesticide Manual. Vol. 9, Pg. 488, 1991.
rabbit	LD50	skin	2gm/kg (2000mg/kg)	Farm Chemicals Handbook. Vol. -, Pg. C270, 1991.
rat	LC50	inhalation	5700mg/m³ (5700mg/m³)	Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 24, Pg. 245, 1999.
rat	LD50	oral	4073mg/kg (4073mg/kg)	Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 24, Pg. 245, 1999.
rat	LD50	skin	> 2gm/kg (2000mg/kg)	Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 24, Pg. 245, 1999.