3-bromo-5-methyl-1,2-oxazole

• ChemBase ID: 293272
• Molecular Formular: C4H4BrNO
• Molecular Mass: 161.98466
• Monoisotopic Mass: 160.94762575
• SMILES: Cc1cc(Br)no1
• Canonical SMILES: Brc1noc(c1)C
• InChI: InChI=1S/C4H4BrNO/c1-3-2-4(5)6-7-3/h2H,1H3
• InChIKey: ICLAWFDDNFPOFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methyl-1,2-oxazole
• IUPAC Traditional name: 3-bromo-5-methyl-1,2-oxazole
• Synonyms: 3-Bromo-5-methylisoxazole

Database IDs

• CAS Number: 25741-97-3
• MDL Number: MFCD06660140
• PubChem SID: 180678803
• PubChem CID: 2763224

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5116271
• LogD (pH = 7.4): 1.5116272
• Log P: 1.5116272
• Molar Refractivity: 31.1147 cm^3
• Polarizability: 11.224471 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%