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

• ChemBase ID: 291317
• Molecular Formular: C9H5BrCl2N2O
• Molecular Mass: 307.9588
• Monoisotopic Mass: 305.89623015
• SMILES: ClC(c1nc(c2cccc(Br)c2)no1)Cl
• Canonical SMILES: Brc1cccc(c1)c1noc(n1)C(Cl)Cl
• InChI: InChI=1S/C9H5BrCl2N2O/c10-6-3-1-2-5(4-6)8-13-9(7(11)12)15-14-8/h1-4,7H
• InChIKey: NAYMXVAWQFRCEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1150164-54-7
• MDL Number: MFCD12026023
• PubChem SID: 180676848
• PubChem CID: 46739332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.191238
• LogD (pH = 7.4): 4.191238
• Log P: 4.191238
• Molar Refractivity: 74.1245 cm^3
• Polarizability: 24.25679 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%