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

• ChemBase ID: 86016
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: n1c(c2ccccc2)onc1CCl
• Canonical SMILES: ClCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C9H7ClN2O/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: VEIXFEJMHJPUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1201-68-9
• MDL Number: MFCD00084968
• PubChem SID: 162073132
• PubChem CID: 302154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9341598
• LogD (pH = 7.4): 2.9341598
• Log P: 2.9341598
• Molar Refractivity: 61.1533 cm^3
• Polarizability: 19.390247 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C; 63 - 65°C
• Hydrophobicity(logP): 2.154

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%; 98%