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

• ChemBase ID: 249388
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: c1(oc(nn1)c1ccccc1)C(Cl)C
• Canonical SMILES: CC(c1nnc(o1)c1ccccc1)Cl
• InChI: InChI=1S/C10H9ClN2O/c1-7(11)9-12-13-10(14-9)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: ZVOVXJOIASPSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36770-21-5
• MDL Number: MFCD06655762
• PubChem SID: 164305298
• PubChem CID: 4962336

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2086287
• LogD (pH = 7.4): 2.2086287
• Log P: 2.2086287
• Molar Refractivity: 65.773 cm^3
• Polarizability: 21.226437 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.633

Product Information

• Purity: 95%