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

• ChemBase ID: 246402
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: c1(nc(oc1C)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(n1)C(=O)O)C
• InChI: InChI=1S/C11H8ClNO3/c1-6-9(11(14)15)13-10(16-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
• InChIKey: VKGNZWBREYZBKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2940-23-0
• MDL Number: MFCD06660820
• PubChem SID: 164302312
• PubChem CID: 4961939

CALCULATED PROPERTIES

• Acid pKa: 3.7566292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0428102
• LogD (pH = 7.4): -0.49483687
• Log P: 2.7869468
• Molar Refractivity: 68.7077 cm^3
• Polarizability: 22.61927 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 3.184

Product Information

• Purity: 95%