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

• ChemBase ID: 86304
• Molecular Formular: C9H6ClN3O3
• Molecular Mass: 239.61524
• Monoisotopic Mass: 239.00976875
• SMILES: n1c(c2cc(ccc2)[N+](=O)[O-])oc(n1)CCl
• Canonical SMILES: ClCc1nnc(o1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H6ClN3O3/c10-5-8-11-12-9(16-8)6-2-1-3-7(4-6)13(14)15/h1-4H,5H2
• InChIKey: VKEJFVBYGZNDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63002-57-3
• MDL Number: MFCD01886040
• PubChem SID: 162073420
• PubChem CID: 2798422

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: 68.6038 cm^3
• Polarizability: 21.386375 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 0.911

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%