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

• ChemBase ID: 281336
• Molecular Formular: C9H6ClFN2O
• Molecular Mass: 212.6081432
• Monoisotopic Mass: 212.01526872
• SMILES: n1c(oc(n1)CCl)c1cc(F)ccc1
• Canonical SMILES: ClCc1nnc(o1)c1cccc(c1)F
• InChI: InChI=1S/C9H6ClFN2O/c10-5-8-12-13-9(14-8)6-2-1-3-7(11)4-6/h1-4H,5H2
• InChIKey: YYEFHXOELYYOTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 350672-16-1
• MDL Number: MFCD01885794
• PubChem SID: 180666867
• PubChem CID: 11816695

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: 19.143478 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 1.427

Product Information

• Purity: 95%; 98%