2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetic acid

• ChemBase ID: 270838
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: n1c(occ1CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)Cc1coc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H8ClNO3/c12-8-3-1-7(2-4-8)11-13-9(6-16-11)5-10(14)15/h1-4,6H,5H2,(H,14,15)
• InChIKey: MCSIVMBXRSMJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetic acid
• Synonyms: 2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD11587874
• PubChem SID: 164326748
• PubChem CID: 14269219

CALCULATED PROPERTIES

• Acid pKa: 4.115523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1685505
• LogD (pH = 7.4): -0.52160686
• Log P: 2.5675507
• Molar Refractivity: 67.6094 cm^3
• Polarizability: 22.704193 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 1.921

Product Information

• Purity: 95%