pentafluorophenyl 3-(pyridin-2-yloxy)benzoate

• ChemBase ID: 100243
• Molecular Formular: C18H8F5NO3
• Molecular Mass: 381.253036
• Monoisotopic Mass: 381.04243422
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)C(=O)c1cc(ccc1)Oc1ccccn1
• Canonical SMILES: O=C(c1cccc(c1)Oc1ccccn1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C18H8F5NO3/c19-12-13(20)15(22)17(16(23)14(12)21)27-18(25)9-4-3-5-10(8-9)26-11-6-1-2-7-24-11/h1-8H
• InChIKey: LKCOLTBNDUOLEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 3-(pyridin-2-yloxy)benzoate
• IUPAC Traditional name: pentafluorophenyl 3-(pyridin-2-yloxy)benzoate
• Synonyms: Pentafluorophenyl 3-(pyridin-2-yloxy)benzoate 97%; pentafluorophenyl 3-(pyrid-2-yloxy)benzoate

Database IDs

• CAS Number: 921938-61-6
• MDL Number: MFCD09064956
• PubChem SID: 162086945
• PubChem CID: 24229506

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2251453
• LogD (pH = 7.4): 5.2252617
• Log P: 5.225263
• Molar Refractivity: 83.3403 cm^3
• Polarizability: 30.71633 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 60.5-61.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%