2-chloro-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethan-1-one

• ChemBase ID: 252830
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: c1(oc(nn1)c1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1nnc(o1)c1ccccc1
• InChI: InChI=1S/C10H7ClN2O2/c11-6-8(14)10-13-12-9(15-10)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: IKWRJPFRLRJQNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone
• Synonyms: 2-chloro-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethanone

Database IDs

• MDL Number: MFCD06660934
• PubChem SID: 164308740
• PubChem CID: 16227453

CALCULATED PROPERTIES

• Acid pKa: 11.989515
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4519919
• LogD (pH = 7.4): 1.4519808
• Log P: 1.451992
• Molar Refractivity: 66.7184 cm^3
• Polarizability: 21.336588 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.729

Product Information

• Purity: 95%