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

• ChemBase ID: 265735
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: n1nc(oc1CCl)Cc1ccccc1
• Canonical SMILES: ClCc1nnc(o1)Cc1ccccc1
• InChI: InChI=1S/C10H9ClN2O/c11-7-10-13-12-9(14-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: DVUSDXWUQFEAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041568
• PubChem SID: 164321645
• PubChem CID: 23462314

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5724986
• LogD (pH = 7.4): 1.5724987
• Log P: 1.5724987
• Molar Refractivity: 55.3401 cm^3
• Polarizability: 20.482426 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.993

Product Information

• Purity: 95%