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

• ChemBase ID: 86117
• Molecular Formular: C9H6ClN3O3
• Molecular Mass: 239.61524
• Monoisotopic Mass: 239.00976875
• SMILES: n1c(onc1c1cc(ccc1)[N+](=O)[O-])CCl
• Canonical SMILES: ClCc1onc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H6ClN3O3/c10-5-8-11-9(12-16-8)6-2-1-3-7(4-6)13(14)15/h1-4H,5H2
• InChIKey: QJMVUDOJNDEBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6595-78-4
• MDL Number: MFCD01764743
• PubChem SID: 162073233
• PubChem CID: 2797649

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8900528
• LogD (pH = 7.4): 2.8900528
• Log P: 2.8900528
• Molar Refractivity: 68.6038 cm^3
• Polarizability: 21.384918 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°C
• Hydrophobicity(logP): 1.743

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%