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

• ChemBase ID: 242495
• Molecular Formular: C11H8BrNO3
• Molecular Mass: 282.09012
• Monoisotopic Mass: 280.96875512
• SMILES: c1(c(noc1C)c1cc(Br)ccc1)C(=O)O
• Canonical SMILES: Brc1cccc(c1)c1noc(c1C(=O)O)C
• InChI: InChI=1S/C11H8BrNO3/c1-6-9(11(14)15)10(13-16-6)7-3-2-4-8(12)5-7/h2-5H,1H3,(H,14,15)
• InChIKey: FHJAASOLBGVLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07376117
• PubChem SID: 164298405
• PubChem CID: 22309059

CALCULATED PROPERTIES

• Acid pKa: 3.921731
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4118489
• LogD (pH = 7.4): -0.20554964
• Log P: 2.9967637
• Molar Refractivity: 62.2929 cm^3
• Polarizability: 24.214123 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.481

Product Information

• Purity: 95%