2-chloro-5-phenyl-1,3,4-oxadiazole

• ChemBase ID: 816144
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: o1c(nnc1c1ccccc1)Cl
• Canonical SMILES: Clc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C8H5ClN2O/c9-8-11-10-7(12-8)6-4-2-1-3-5-6/h1-5H
• InChIKey: QSGNNXKJPIMRPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-phenyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-chloro-5-phenyl-1,3,4-oxadiazole
• Synonyms: 2-CHLORO-5-PHENYL-1,3,4-OXADIAZOLE

Database IDs

• CAS Number: 1483-31-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8934702
• LogD (pH = 7.4): 1.8934702
• Log P: 1.8934702
• Molar Refractivity: 57.1111 cm^3
• Polarizability: 17.76807 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%