bis(2-fluorophenyl)-1,3,4-oxadiazole

• ChemBase ID: 97106
• Molecular Formular: C14H8F2N2O
• Molecular Mass: 258.2229264
• Monoisotopic Mass: 258.06046933
• SMILES: n1c(c2ccccc2F)oc(n1)c1c(cccc1)F
• Canonical SMILES: Fc1ccccc1c1nnc(o1)c1ccccc1F
• InChI: InChI=1S/C14H8F2N2O/c15-11-7-3-1-5-9(11)13-17-18-14(19-13)10-6-2-4-8-12(10)16/h1-8H
• InChIKey: HOVHSZHGKDKRMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-fluorophenyl)-1,3,4-oxadiazole
• IUPAC Traditional name: bis(2-fluorophenyl)-1,3,4-oxadiazole
• Synonyms: 2,5-Bis(2-fluorophenyl)-1,3,4-oxadiazole 99%

Database IDs

• CAS Number: 62681-98-5
• MDL Number: MFCD00046071
• PubChem SID: 162083727
• PubChem CID: 96856

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.28963
• LogD (pH = 7.4): 3.28963
• Log P: 3.28963
• Molar Refractivity: 87.6196 cm^3
• Polarizability: 25.340994 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC3981

For scintillation work