methyl 5-(2-fluorophenyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 115259
• Molecular Formular: C11H8FNO3
• Molecular Mass: 221.1845232
• Monoisotopic Mass: 221.04882134
• SMILES: c1(cc(on1)c1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1)c1ccccc1F
• InChI: InChI=1S/C11H8FNO3/c1-15-11(14)9-6-10(16-13-9)7-4-2-3-5-8(7)12/h2-6H,1H3
• InChIKey: UJELOQIDIAROPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-fluorophenyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 5-(2-fluorophenyl)-1,2-oxazole-3-carboxylate
• Synonyms: methyl 5-(2-fluorophenyl)isoxazole-3-carboxylate

Database IDs

• MDL Number: MFCD11986430
• PubChem SID: 162101251
• PubChem CID: 33676732

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.237047
• LogD (pH = 7.4): 2.237047
• Log P: 2.237047
• Molar Refractivity: 54.3834 cm^3
• Polarizability: 21.406303 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.427

Product Information

• Purity: 95+%