4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,2,3-thiadiazole

• ChemBase ID: 9723
• Molecular Formular: C12H8F6N2O2S
• Molecular Mass: 358.2595392
• Monoisotopic Mass: 358.02106783
• SMILES: c1(nnsc1)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F
• Canonical SMILES: FC(COc1ccc(c(c1)c1csnn1)OCC(F)(F)F)(F)F
• InChI: InChI=1S/C12H8F6N2O2S/c13-11(14,15)5-21-7-1-2-10(22-6-12(16,17)18)8(3-7)9-4-23-20-19-9/h1-4H,5-6H2
• InChIKey: BPUFTQZDWMUMQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,2,3-thiadiazole
• IUPAC Traditional name: 4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1,2,3-thiadiazole
• Synonyms: 4-[2,5-Bis(2,2,2-trifluoroethoxy)phenyl]-1,2,3-thiadiazole; 4-(2,5-Bis(2,2,2-trifluoroethoxy)phenyl)-1,2,3-thiadiazole

Database IDs

• CAS Number: 175205-47-7
• MDL Number: MFCD00084898
• PubChem SID: 160973030
• PubChem CID: 3832552

CALCULATED PROPERTIES

• Acid pKa: 19.557447
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1899085
• LogD (pH = 7.4): 4.189909
• Log P: 4.189909
• Molar Refractivity: 68.9468 cm^3
• Polarizability: 26.035727 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-80°C

Safety Information

• TSCA Listed: false

Product Information

• Purity: 97%