2-(chloromethyl)-5-(3-methylfuran-2-yl)-1,3,4-oxadiazole

• ChemBase ID: 271152
• Molecular Formular: C8H7ClN2O2
• Molecular Mass: 198.60638
• Monoisotopic Mass: 198.01960515
• SMILES: c1(nnc(o1)CCl)c1c(cco1)C
• Canonical SMILES: ClCc1nnc(o1)c1occc1C
• InChI: InChI=1S/C8H7ClN2O2/c1-5-2-3-12-7(5)8-11-10-6(4-9)13-8/h2-3H,4H2,1H3
• InChIKey: YDEMDZSPZVWAOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09052055
• PubChem SID: 164327062
• PubChem CID: 16779558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2135323
• LogD (pH = 7.4): 1.2135323
• Log P: 1.2135323
• Molar Refractivity: 58.7112 cm^3
• Polarizability: 18.126295 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 0.839

Product Information

• Purity: 95%