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

• ChemBase ID: 40374
• Molecular Formular: C9H6ClN3O3
• Molecular Mass: 239.61524
• Monoisotopic Mass: 239.00976875
• SMILES: c1c(ccc(c1)c1oc(nn1)CCl)[N+](=O)[O-]
• Canonical SMILES: ClCc1nnc(o1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H6ClN3O3/c10-5-8-11-12-9(16-8)6-1-3-7(4-2-6)13(14)15/h1-4H,5H2
• InChIKey: RFQRLMXKFHKCIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
• Synonyms: 2-(Chloromethyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole; 2-Chloromethyl-5-(4-nitro-phenyl)-[1,3,4]oxadiazole

Database IDs

• CAS Number: 50677-30-0
• MDL Number: MFCD00775433
• PubChem SID: 162045137
• PubChem CID: 798597

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5798485
• LogD (pH = 7.4): 1.5798485
• Log P: 1.5798485
• Molar Refractivity: 67.5996 cm^3
• Polarizability: 21.387169 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C; 133 - 135 °C; 133-135°C
• Hydrophobicity(logP): 0.911

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%