methyl 5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 115262
• Molecular Formular: C11H7F2NO3
• Molecular Mass: 239.1749864
• Monoisotopic Mass: 239.03939953
• SMILES: c1(cc(c2c(cc(cc2)F)F)on1)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1)c1ccc(cc1F)F
• InChI: InChI=1S/C11H7F2NO3/c1-16-11(15)9-5-10(17-14-9)7-3-2-6(12)4-8(7)13/h2-5H,1H3
• InChIKey: FVQQUERDPUGSJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylate
• Synonyms: methyl 5-(2,4-difluorophenyl)isoxazole-3-carboxylate

Database IDs

• MDL Number: MFCD11986431
• PubChem SID: 162100298
• PubChem CID: 33676734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3797488
• LogD (pH = 7.4): 2.3797488
• Log P: 2.3797488
• Molar Refractivity: 54.5998 cm^3
• Polarizability: 21.178532 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.617

Product Information

• Purity: 95+%