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| CAS No.: | 90717-03-6 |
|---|---|
| Name: | QUINMERAC |
| Molecular Structure: | |
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| 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) | Effect | 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. |