2-bromo-5-methyl-1,3,4-oxadiazole

• ChemBase ID: 34637
• Molecular Formular: C3H3BrN2O
• Molecular Mass: 162.97272
• Monoisotopic Mass: 161.94287473
• SMILES: n1nc(oc1C)Br
• Canonical SMILES: Cc1nnc(o1)Br
• InChI: InChI=1S/C3H3BrN2O/c1-2-5-6-3(4)7-2/h1H3
• InChIKey: KLFIDXBWKMWDOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-bromo-5-methyl-1,3,4-oxadiazole
• Synonyms: 2-Bromo-5-methyl-1,3,4-oxadiazole

Database IDs

• CAS Number: 864750-58-3
• MDL Number: MFCD12027126
• PubChem SID: 160997944
• PubChem CID: 25219536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.14181738
• LogD (pH = 7.4): 0.14181739
• Log P: 0.14181739
• Molar Refractivity: 29.0491 cm^3
• Polarizability: 10.567474 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false