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

• ChemBase ID: 267544
• Molecular Formular: C14H15ClN2O2
• Molecular Mass: 278.7341
• Monoisotopic Mass: 278.08220541
• SMILES: n1c(onc1CCl)C1(c2ccccc2)CCOCC1
• Canonical SMILES: ClCc1noc(n1)C1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C14H15ClN2O2/c15-10-12-16-13(19-17-12)14(6-8-18-9-7-14)11-4-2-1-3-5-11/h1-5H,6-10H2
• InChIKey: JZLOYIOHWZTAPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917237
• PubChem SID: 164323454
• PubChem CID: 54592556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.142134
• LogD (pH = 7.4): 3.142134
• Log P: 3.142134
• Molar Refractivity: 84.3335 cm^3
• Polarizability: 27.818535 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.605

Product Information

• Purity: 95%