pentafluorophenyl 4-(1,3-oxazol-5-yl)benzoate

• ChemBase ID: 97370
• Molecular Formular: C16H6F5NO3
• Molecular Mass: 355.215756
• Monoisotopic Mass: 355.02678416
• SMILES: Fc1c(c(c(c(c1F)OC(=O)c1ccc(cc1)c1cnco1)F)F)F
• Canonical SMILES: O=C(c1ccc(cc1)c1cnco1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C16H6F5NO3/c17-10-11(18)13(20)15(14(21)12(10)19)25-16(23)8-3-1-7(2-4-8)9-5-22-6-24-9/h1-6H
• InChIKey: FWUPBFHGEDUEID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 4-(1,3-oxazol-5-yl)benzoate
• IUPAC Traditional name: pentafluorophenyl 4-(1,3-oxazol-5-yl)benzoate
• Synonyms: pentafluorophenyl 4-(1,3-oxazol-5-yl)benzoate; Pentafluorophenyl 4-(1,3-oxazol-5-yl)benzoate 97%

Database IDs

• CAS Number: 898288-91-0
• MDL Number: MFCD09025822
• PubChem SID: 162083980
• PubChem CID: 18525706

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8573036
• LogD (pH = 7.4): 3.8573086
• Log P: 3.8573089
• Molar Refractivity: 74.666 cm^3
• Polarizability: 28.214125 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%