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

• ChemBase ID: 242652
• Molecular Formular: C9H9ClN2O2
• Molecular Mass: 212.63296
• Monoisotopic Mass: 212.03525522
• SMILES: c1(c2nnc(o2)CCl)c(oc(c1)C)C
• Canonical SMILES: ClCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C9H9ClN2O2/c1-5-3-7(6(2)13-5)9-12-11-8(4-10)14-9/h3H,4H2,1-2H3
• InChIKey: FABWAGDIYMEXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06372760
• PubChem SID: 164298562
• PubChem CID: 4961667

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1792325
• LogD (pH = 7.4): 1.1792325
• Log P: 1.1792325
• Molar Refractivity: 64.0919 cm^3
• Polarizability: 19.872866 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 0.978

Product Information

• Purity: 95%