3-(phenoxymethyl)-5-(trichloromethyl)-1,2,4-oxadiazole

• ChemBase ID: 243579
• Molecular Formular: C10H7Cl3N2O2
• Molecular Mass: 293.53378
• Monoisotopic Mass: 291.95731051
• SMILES: c1(nc(no1)COc1ccccc1)C(Cl)(Cl)Cl
• Canonical SMILES: ClC(c1onc(n1)COc1ccccc1)(Cl)Cl
• InChI: InChI=1S/C10H7Cl3N2O2/c11-10(12,13)9-14-8(15-17-9)6-16-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: QUXWYBZOLFPHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578707
• PubChem SID: 164299489
• PubChem CID: 71757287

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7101634
• LogD (pH = 7.4): 3.7101634
• Log P: 3.7101634
• Molar Refractivity: 67.2159 cm^3
• Polarizability: 25.137121 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.159

Product Information

• Purity: 95%