-
Name
PLECONARIL
- EINECS
- CAS No. 153168-05-9
- Article Data3
- CAS DataBase
- Density 1.271 g/cm3
- Solubility
- Melting Point 61-62°
- Formula C18H18F3N3O3
- Boiling Point 481.2 °C at 760 mmHg
- Molecular Weight 381.354
- Flash Point 244.8 °C
- Transport Information
- Appearance
- Safety 45
- Risk Codes 25
-
Molecular Structure
- Hazard Symbols T
- Synonyms Picovir;Pleconaril;VP 63843;Win 63843;
- PSA 74.18000
- LogP 4.68020
Pleconaril Specification
The Pleconaril with the cas number 153168-05-9 is also called 1,2,4-Oxadiazole,3-[3,5-dimethyl-4-[3-(3-methyl-5-isoxazolyl)propoxy]phenyl]-5-(trifluoromethyl)-. Both the systematic name and IUPAC name are 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole. Its molecular formula is C18H18F3N3O3.
The properties of the chemical are: (1)ACD/LogP: 5.77; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.77; (4)ACD/LogD (pH 7.4): 5.77; (5)ACD/BCF (pH 5.5): 14383.41; (6)ACD/BCF (pH 7.4): 14383.41; (7)ACD/KOC (pH 5.5): 32944.66; (8)ACD/KOC (pH 7.4): 32944.66; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 74.18 Å2; (13)Index of Refraction: 1.509; (14)Molar Refractivity: 89.6 cm3; (15)Molar Volume: 300 cm3; (16)Polarizability: 35.52×10-24cm3; (17)Surface Tension: 38.9 dyne/cm; (18)Enthalpy of Vaporization: 71.74 kJ/mol; (19)Vapour Pressure: 5.94×10-9 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1nc(no1)c3cc(c(OCCCc2onc(c2)C)c(c3)C)C
(2)InChI: InChI=1/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
(3)InChIKey: KQOXLKOJHVFTRN-UHFFFAOYAQ
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