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

• ChemBase ID: 265463
• Molecular Formular: C9H6BrClN2O
• Molecular Mass: 273.51374
• Monoisotopic Mass: 271.9352025
• SMILES: n1c(oc(n1)CCl)c1cc(Br)ccc1
• Canonical SMILES: ClCc1nnc(o1)c1cccc(c1)Br
• InChI: InChI=1S/C9H6BrClN2O/c10-7-3-1-2-6(4-7)9-13-12-8(5-11)14-9/h1-4H,5H2
• InChIKey: XKGWFTUQBXSVSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944391-84-8
• MDL Number: MFCD09935794
• PubChem SID: 164321373
• PubChem CID: 24697079

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.408617
• LogD (pH = 7.4): 2.408617
• Log P: 2.408617
• Molar Refractivity: 68.9019 cm^3
• Polarizability: 22.307453 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.147

Product Information

• Purity: 95%; 98%