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CAS No.: | 117337-19-6 |
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Name: | Methyl 2-[2-chloro-4-fluoro-5-[(3-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]sulfanylacetate |
Molecular Structure: | |
Formula: | C15H15ClFN3O3S2 |
Molecular Weight: | 403.8793 |
Synonyms: | Acetic acid,[[2-chloro-4-fluoro-5-[(tetrahydro-3-oxo-1H,3H-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]thio]-,methyl ester (9CI);Action;Appeal;Blizzard;CGA 248757;Fluthiacet-methyl;KIH 9201; |
Density: | 1.57 g/cm3 |
Melting Point: | 106°C |
Boiling Point: | 503.5 °C at 760 mmHg |
Flash Point: | 258.3 °C |
Solubility: | Soly in water at 29°: 0.64 mg/l |
Appearance: | White powder |
Hazard Symbols: | Xi,N |
Risk Codes: | 36-50 |
Safety: | 26-61 |
PSA: | 119.13000 |
LogP: | 2.79510 |
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The Fluthiacet-methyl, with CAS registry number 117337-19-6, has the systematic name of methyl [(2-chloro-4-fluoro-5-{[(1Z)-3-oxotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene]amino}phenyl)sulfanyl]acetate. And this chemical should be stored at the temperature of 0-6°C.
Physical properties of Fluthiacet-methyl: (1)ACD/LogP: 1.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.4; (4)ACD/LogD (pH 7.4): 1.4; (5)ACD/BCF (pH 5.5): 6.88; (6)ACD/BCF (pH 7.4): 6.88; (7)ACD/KOC (pH 5.5): 138.41; (8)ACD/KOC (pH 7.4): 138.41; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 112.81 Å2; (13)Index of Refraction: 1.69; (14)Molar Refractivity: 97.99 cm3; (15)Molar Volume: 256.2 cm3; (16)Polarizability: 38.84×10-24cm3; (17)Surface Tension: 58.3 dyne/cm; (18)Enthalpy of Vaporization: 77.27 kJ/mol; (19)Vapour Pressure: 2.9E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CSc3cc(/N=C1\SC(=O)N2N1CCCC2)c(F)cc3Cl
(2)InChI: InChI=1/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3/b18-14-
(3)InChIKey: ZCNQYNHDVRPZIH-JXAWBTAJBF
(4)Std. InChI: InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3/b18-14-
(5)Std. InChIKey: ZCNQYNHDVRPZIH-JXAWBTAJSA-N