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

• ChemBase ID: 31002
• Molecular Formular: C10H8FNO3
• Molecular Mass: 209.1738232
• Monoisotopic Mass: 209.04882134
• SMILES: N1=C(CC(O1)C(=O)O)c1c(F)cccc1
• Canonical SMILES: OC(=O)C1ON=C(C1)c1ccccc1F
• InChI: InChI=1S/C10H8FNO3/c11-7-4-2-1-3-6(7)8-5-9(10(13)14)15-12-8/h1-4,9H,5H2,(H,13,14)
• InChIKey: DAYPQGQLFQVFPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06011107
• PubChem SID: 160994309
• PubChem CID: 649545

CALCULATED PROPERTIES

• Acid pKa: 3.2527113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6002528
• LogD (pH = 7.4): -1.7583396
• Log P: 1.376691
• Molar Refractivity: 48.9514 cm^3
• Polarizability: 18.69078 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%