5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 53890
• Molecular Formular: C11H8BrNO3
• Molecular Mass: 282.09012
• Monoisotopic Mass: 280.96875512
• SMILES: o1nc(c(c1c1ccc(cc1)Br)C(=O)O)C
• Canonical SMILES: Brc1ccc(cc1)c1onc(c1C(=O)O)C
• InChI: InChI=1S/C11H8BrNO3/c1-6-9(11(14)15)10(16-13-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
• InChIKey: GFLKZFOUAHOGJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-(4-Bromo-phenyl)-3-methyl-isoxazole-4-carboxylic acid

Database IDs

• CAS Number: 91182-60-4
• MDL Number: MFCD16447083
• PubChem SID: 162058653
• PubChem CID: 56604559

CALCULATED PROPERTIES

• Acid pKa: 3.9159431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8715915
• LogD (pH = 7.4): -0.74298346
• Log P: 2.4627235
• Molar Refractivity: 61.9842 cm^3
• Polarizability: 24.216578 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%