5-chloro-3-(3-methoxyphenyl)-1,2,4-oxadiazole

• ChemBase ID: 283948
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: n1c(noc1Cl)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(n1)Cl
• InChI: InChI=1S/C9H7ClN2O2/c1-13-7-4-2-3-6(5-7)8-11-9(10)14-12-8/h2-5H,1H3
• InChIKey: SCMNELHOIBQQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12815769
• PubChem SID: 180669479
• PubChem CID: 54595811

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8719227
• LogD (pH = 7.4): 2.8719227
• Log P: 2.8719227
• Molar Refractivity: 63.5743 cm^3
• Polarizability: 20.318201 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 2.365

Product Information

• Purity: 95%