3-benzyl-5-(1-chloroethyl)-1,2,4-oxadiazole

• ChemBase ID: 279477
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: n1c(onc1Cc1ccccc1)C(Cl)C
• Canonical SMILES: CC(c1onc(n1)Cc1ccccc1)Cl
• InChI: InChI=1S/C11H11ClN2O/c1-8(12)11-13-10(14-15-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
• InChIKey: IBXQJDXJNODHKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10689745
• PubChem SID: 164335387
• PubChem CID: 22752910

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4214334
• LogD (pH = 7.4): 3.4214334
• Log P: 3.4214334
• Molar Refractivity: 59.7082 cm^3
• Polarizability: 22.31565 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.422

Product Information

• Purity: 95%