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

• ChemBase ID: 272823
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: n1c(noc1Cc1ccccc1)CCl
• Canonical SMILES: ClCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C10H9ClN2O/c11-7-9-12-10(14-13-9)6-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: XECLIXXHUYTYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10691169
• PubChem SID: 164328733
• PubChem CID: 12044213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8969376
• LogD (pH = 7.4): 2.8969376
• Log P: 2.8969376
• Molar Refractivity: 55.2143 cm^3
• Polarizability: 20.482594 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.893

Product Information

• Purity: 95%