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

• ChemBase ID: 277342
• Molecular Formular: C11H8FNO3
• Molecular Mass: 221.1845232
• Monoisotopic Mass: 221.04882134
• SMILES: n1c(c(oc1c1c(F)cccc1)C)C(=O)O
• Canonical SMILES: Fc1ccccc1c1oc(c(n1)C(=O)O)C
• InChI: InChI=1S/C11H8FNO3/c1-6-9(11(14)15)13-10(16-6)7-4-2-3-5-8(7)12/h2-5H,1H3,(H,14,15)
• InChIKey: ZNRMZNOYTOYDBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07379312
• PubChem SID: 164333252
• PubChem CID: 12282198

CALCULATED PROPERTIES

• Acid pKa: 3.7549107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57983196
• LogD (pH = 7.4): -0.9569146
• Log P: 2.325604
• Molar Refractivity: 64.1193 cm^3
• Polarizability: 20.449003 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.394

Product Information

• Purity: 95%