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

• ChemBase ID: 31001
• Molecular Formular: C10H8FNO3
• Molecular Mass: 209.1738232
• Monoisotopic Mass: 209.04882134
• SMILES: N1=C(CC(O1)C(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1ON=C(C1)c1ccc(cc1)F
• InChI: InChI=1S/C10H8FNO3/c11-7-3-1-6(2-4-7)8-5-9(10(13)14)15-12-8/h1-4,9H,5H2,(H,13,14)
• InChIKey: PBZBMHSUDXPYCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid; 3-(4-Fluoro-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06011106
• PubChem SID: 160994308
• PubChem CID: 2981857

CALCULATED PROPERTIES

• Acid pKa: 2.6762037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.62965614
• LogD (pH = 7.4): -1.7631682
• Log P: 1.0545791
• Molar Refractivity: 48.9514 cm^3
• Polarizability: 18.688692 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.871

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%