pentafluorophenyl 2-(oxan-4-yloxy)benzoate

• ChemBase ID: 97367
• Molecular Formular: C18H13F5O4
• Molecular Mass: 388.285436
• Monoisotopic Mass: 388.0734
• SMILES: Fc1c(c(c(c(c1F)F)OC(=O)c1c(cccc1)OC1CCOCC1)F)F
• Canonical SMILES: O=C(c1ccccc1OC1CCOCC1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C18H13F5O4/c19-12-13(20)15(22)17(16(23)14(12)21)27-18(24)10-3-1-2-4-11(10)26-9-5-7-25-8-6-9/h1-4,9H,5-8H2
• InChIKey: WYPMTMHPUSJKHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 2-(oxan-4-yloxy)benzoate
• IUPAC Traditional name: pentafluorophenyl 2-(oxan-4-yloxy)benzoate
• Synonyms: pentafluorophenyl 2-(tetrahydro-2H-pyran-4-yloxy)benzoate; Pentafluorophenyl 2-(tetrahydro-2H-pyran-4-yloxy)benzoate 97%

Database IDs

• CAS Number: 926921-58-6
• MDL Number: MFCD09702365
• PubChem SID: 162083977
• PubChem CID: 24229517

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1517057
• LogD (pH = 7.4): 4.1517057
• Log P: 4.1517057
• Molar Refractivity: 83.8816 cm^3
• Polarizability: 31.216663 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%