-
Name
PA 824
- EINECS 1533716-785-6
- CAS No. 187235-37-6
- Density 1.58 g/cm3
- Solubility
- Melting Point 149-150℃
- Formula C14H12F3N3O5
- Boiling Point 462.3 °C at 760 mmHg
- Molecular Weight 359.2574
- Flash Point 233.4 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 5H-Imidazo(2,1-b)(1,3)oxazine, 6,7-dihydro-2-nitro-6-((4-(trifluoromethoxy)phenyl)methoxy)-, (6S)-;PA 824;PA-824;PA824;{4-[((3S)-6-Nitro(2H,3H,4H-imidazolo[2,1-b]1,3-oxazaperhydroin-3-yloxy))methyl]phenoxy}trifluoromethane;
- PSA 91.33000
- LogP 3.19090
PA-824 Specification
The PA-824, with the CAS registry number 187235-37-6, is also known as 5H-Imidazo(2,1-b)(1,3)oxazine, 6,7-dihydro-2-nitro-6-((4-(trifluoromethoxy)phenyl)methoxy)-, (6S)-. This chemical's molecular formula is C14H12F3N3O5 and molecular weight is 359.25739. Its IUPAC name is called (6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
Physical properties of PA-824: (1)ACD/LogP: 2.70; (2)#H bond acceptors: 8; (3)#Freely Rotating Bonds: 5; (4)Index of Refraction: 1.588; (5)Molar Refractivity: 76.4 cm3; (6)Molar Volume: 226.8 cm3; (7)Surface Tension: 49.8 dyne/cm; (8)Density: 1.58 g/cm3; (9)Flash Point: 233.4 °C; (10)Enthalpy of Vaporization: 72.33 kJ/mol; (11)Boiling Point: 462.3 °C at 760 mmHg; (12)Vapour Pressure: 1E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)Oc1ccc(cc1)CO[C@H]2Cn3cc(nc3OC2)[N+]([O-])=O
(2)InChI: InChI=1/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1
(3)InChIKey: ZLHZLMOSPGACSZ-NSHDSACABQ
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