5-bromo-2-methyl-4-phenyl-1,3-oxazole

• ChemBase ID: 286843
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: Cc1nc(c2ccccc2)c(Br)o1
• Canonical SMILES: Cc1oc(c(n1)c1ccccc1)Br
• InChI: InChI=1S/C10H8BrNO/c1-7-12-9(10(11)13-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: SLOYSHJWCWOWNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20662-93-5
• MDL Number: MFCD09864950
• PubChem SID: 180672374
• PubChem CID: 560698

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5403855
• LogD (pH = 7.4): 2.5403857
• Log P: 2.5403857
• Molar Refractivity: 53.3771 cm^3
• Polarizability: 21.821754 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%