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

• ChemBase ID: 90370
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: n1c(c2ccccc2)oc(c1C)Br
• Canonical SMILES: Cc1nc(oc1Br)c1ccccc1
• InChI: InChI=1S/C10H8BrNO/c1-7-9(11)13-10(12-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: QHQQHNFHCQSTBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methyl-2-phenyl-1,3-oxazole
• IUPAC Traditional name: 5-bromo-4-methyl-2-phenyl-1,3-oxazole
• Synonyms: 5-bromo-4-methyl-2-phenyl-1,3-oxazole; (5-Bromo-4-methyl-1,3-oxazol-2-yl)benzene; 5-Bromo-4-methyl-2-phenyl-1,3-oxazole 95%

Database IDs

• CAS Number: 21354-98-3
• MDL Number: MFCD11109319
• PubChem SID: 162077184
• PubChem CID: 15328586

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: 63.8653 cm^3
• Polarizability: 21.18579 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50.5-52°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

Product Information

• Purity: 95%