5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-ol

• ChemBase ID: 53647
• Molecular Formular: C9H6F2N2O2
• Molecular Mass: 212.1529464
• Monoisotopic Mass: 212.03973388
• SMILES: o1c(nnc1Cc1c(cc(cc1)F)F)O
• Canonical SMILES: Fc1ccc(c(c1)F)Cc1nnc(o1)O
• InChI: InChI=1S/C9H6F2N2O2/c10-6-2-1-5(7(11)4-6)3-8-12-13-9(14)15-8/h1-2,4H,3H2,(H,13,14)
• InChIKey: GLFFKBACPQWXCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-ol
• IUPAC Traditional name: 5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-ol
• Synonyms: 5-[(2,4-Difluorophenyl)methyl]-1,3,4-oxadiazol-2-ol

Database IDs

• MDL Number: MFCD17392927
• PubChem SID: 162058410
• PubChem CID: 51000238

CALCULATED PROPERTIES

• Acid pKa: 3.717122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4403316
• LogD (pH = 7.4): 0.3393461
• Log P: 1.5781786
• Molar Refractivity: 48.0332 cm^3
• Polarizability: 17.052523 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105 °C; 103-105°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%