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

• ChemBase ID: 235581
• Molecular Formular: C9H8Cl2N2O
• Molecular Mass: 231.07862
• Monoisotopic Mass: 230.00136825
• SMILES: n1c(noc1CCl)c1ccccc1.Cl
• Canonical SMILES: ClCc1onc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C9H7ClN2O.ClH/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7;/h1-5H,6H2;1H
• InChIKey: MNHSFHAGKDZQEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1822-94-2
• MDL Number: MFCD08447203
• PubChem SID: 164291491
• PubChem CID: 20847941

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: 61.2791 cm^3
• Polarizability: 19.38888 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 2.154

Product Information

• Purity: 95%
• Salt Data: HCl