2-(chloromethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole

• ChemBase ID: 116986
• Molecular Formular: C9H6ClFN2O
• Molecular Mass: 212.6081432
• Monoisotopic Mass: 212.01526872
• SMILES: n1c(oc(n1)CCl)c1ccc(cc1)F
• Canonical SMILES: ClCc1nnc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C9H6ClFN2O/c10-5-8-12-13-9(14-8)6-1-3-7(11)4-2-6/h1-4H,5H2
• InChIKey: QHQRMDRNRFBTPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
• Synonyms: 2-(chloromethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole

Database IDs

• CAS Number: 350672-14-9
• MDL Number: MFCD05263166
• PubChem SID: 162101926
• PubChem CID: 2113325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7825663
• LogD (pH = 7.4): 1.7825663
• Log P: 1.7825663
• Molar Refractivity: 61.4955 cm^3
• Polarizability: 19.140635 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Partition Coefficient: 3.147
• Hydrophobicity(logP): 1.277

Product Information

• Purity: 95%; 95+%; 98%