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CAS No.: | 71561-11-0 |
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Name: | Pyrazoxyfen |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C20H16Cl2N2O3 |
Molecular Weight: | 403.265 |
Synonyms: | 1,3-Dimethyl-4-(2,4-dichlorobenzoyl)-5-phenacyloxypyrazole;Paicer;Pyrazoxyfen;SL 49;SL 49 (herbicide); |
Density: | 1.33 g/cm3 |
Melting Point: | 111.5 °C |
Boiling Point: | 599.9 ºC at 760 mmHg |
Flash Point: | 316.6 ºC |
Hazard Symbols: | Xn,N |
Risk Codes: | 22-50 |
Safety: | 61 |
PSA: | 61.19000 |
LogP: | 4.52800 |
The Pyrazoxyfen, with the CAS registry number 71561-11-0, has the IUPAC name of 2-[4-(2,4-dichlorobenzoyl)-2,5-dimethylpyrazol-3-yl]oxy-1-phenylethanone.
The physical properties of this chemical are as follows: (1)ACD/LogP: 3.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.55; (4)ACD/LogD (pH 7.4): 3.55; (5)ACD/BCF (pH 5.5): 291.67; (6)ACD/BCF (pH 7.4): 291.67; (7)ACD/KOC (pH 5.5): 2022.9; (8)ACD/KOC (pH 7.4): 2022.9; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 61.19; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 106 cm3; (15)Molar Volume: 302.3 cm3; (16)Polarizability: 42.02×10-24 cm3; (17)Surface Tension: 46.4 dyne/cm; (18)Density: 1.33 g/cm3; (19)Flash Point: 316.6 °C; (20)Enthalpy of Vaporization: 89.31 kJ/mol; (21)Boiling Point: 599.9 °C at 760 mmHg; (22)Vapour Pressure: 2.37E-14 mmHg at 25°C; (23)Exact Mass: 402.053798; (24)MonoIsotopic Mass: 402.053798; (25)Topological Polar Surface Area: 61.2; (26)Heavy Atom Count: 27; (27)Complexity: 541.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=NN(C(=C1C(=O)C2=C(C=C(C=C2)Cl)Cl)OCC(=O)C3=CC=CC=C3)C
(2)InChI: InChI=1S/C20H16Cl2N2O3/c1-12-18(19(26)15-9-8-14(21)10-16(15)22)20(24(2)
23-12)27-11-17(25)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
(3)InChIKey: FKERUJTUOYLBKB-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 659mg/kg (659mg/kg) | Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 13, Pg. 167, 1988. | |
mouse | LD50 | oral | > 8450mg/kg (8450mg/kg) | Japan Pesticide Information. Vol. (45), Pg. 24, 1984. | |
mouse | LD50 | subcutaneous | > 8450mg/kg (8450mg/kg) | Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 13, Pg. 167, 1988. | |
rat | LC50 | inhalation | > 280mg/m3 (280mg/m3) | Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 13, Pg. 167, 1988. | |
rat | LD50 | intraperitoneal | 308mg/kg (308mg/kg) | Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 13, Pg. 167, 1988. | |
rat | LD50 | oral | 1644mg/kg (1644mg/kg) | Japan Pesticide Information. Vol. (45), Pg. 24, 1984. | |
rat | LD50 | skin | > 5gm/kg (5000mg/kg) | Japan Pesticide Information. Vol. (45), Pg. 24, 1984. | |
rat | LD50 | subcutaneous | 4920mg/kg (4920mg/kg) | Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. Vol. 13, Pg. 167, 1988. |