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

• ChemBase ID: 251175
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: n1c(onc1c1ccccc1)C(Cl)C
• Canonical SMILES: CC(c1onc(n1)c1ccccc1)Cl
• InChI: InChI=1S/C10H9ClN2O/c1-7(11)10-12-9(13-14-10)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: WLWPNBHEEVRYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90772-88-6
• MDL Number: MFCD07838474
• PubChem SID: 164307085
• PubChem CID: 13805070

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4586556
• LogD (pH = 7.4): 3.4586556
• Log P: 3.4586556
• Molar Refractivity: 65.773 cm^3
• Polarizability: 21.224758 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 304 - 306°C
• Hydrophobicity(logP): 2.683

Product Information

• Purity: 95%