CAS No.90717-03-6,QUINMERAC Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	90717-03-6
Name:	QUINMERAC
Article Data:	7

Formula:	C₁₁H₈ClNO₂
Molecular Weight:	221.643
Synonyms:	7-Chloro-3-methyl-8-quinolinecarboxylicacid;BAS 518;BAS 51802H;BAS 518H;Quinmerac;
EINECS:	402-790-6
Density:	1.406 g/cm³
Melting Point:	244°C
Boiling Point:	416 °C at 760 mmHg
Flash Point:	205.4 °C
Appearance:	crystalline solid
Hazard Symbols:	T
PSA:	50.19000
LogP:	2.89480

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Specification

This chemical is called 8-Quinolinecarboxylic acid, 7-chloro-3-methyl-, and its systematic name is 7-chloro-3-methylquinoline-8-carboxylic acid. With the molecular formula of C₁₁H₈ClNO₂, its molecular weight is 221.64. The CAS registry number of this chemical is 90717-03-6. Additionally, its product categories are Agro-Products; Aromatics; Heterocycles. It's used as auxin-type herbicide.

Other characteristics of the 8-Quinolinecarboxylic acid, 7-chloro-3-methyl- can be summarised as followings: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.25; (4)ACD/LogD (pH 7.4): -0.62; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 39.19 Å²; (13)Index of Refraction: 1.669; (14)Molar Refractivity: 58.83 cm³; (15)Molar Volume: 157.5 cm³; (16)Polarizability: 23.32×10^-24cm³; (17)Surface Tension: 61.3 dyne/cm; (18)Density: 1.406 g/cm³; (19)Flash Point: 205.4 °C; (20)Enthalpy of Vaporization: 70.55 kJ/mol; (21)Boiling Point: 416 °C at 760 mmHg; (22)Vapour Pressure: 1.15E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c1c(Cl)ccc2cc(cnc12)C
2.InChI: InChI=1/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)
3.InChIKey: ALZOLUNSQWINIR-UHFFFAOYAH

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
quail	LD50	unreported	> 2gm/kg (2000mg/kg)	Pesticide Manual. Vol. 9, Pg. 750, 1991.
rat	LC50	inhalation	> 5400mg/m3/4H (5400mg/m3)	Pesticide Manual. Vol. 9, Pg. 750, 1991.
rat	LD50	oral	> 5gm/kg (5000mg/kg)	Pesticide Manual. Vol. 9, Pg. 750, 1991.
rat	LD50	skin	> 2gm/kg (2000mg/kg)	Pesticide Manual. Vol. 9, Pg. 750, 1991.