pentafluorophenyl 6-phenylpyridine-3-carboxylate

• ChemBase ID: 100253
• Molecular Formular: C18H8F5NO2
• Molecular Mass: 365.253636
• Monoisotopic Mass: 365.0475196
• SMILES: n1cc(ccc1c1ccccc1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(c1ccc(nc1)c1ccccc1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C18H8F5NO2/c19-12-13(20)15(22)17(16(23)14(12)21)26-18(25)10-6-7-11(24-8-10)9-4-2-1-3-5-9/h1-8H
• InChIKey: YUPUNKGUYBKZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 6-phenylpyridine-3-carboxylate
• IUPAC Traditional name: pentafluorophenyl 6-phenylpyridine-3-carboxylate
• Synonyms: Pentafluorophenyl 2-phenylpyridine-5-carboxylate; Pentafluorophenyl 6-phenylnicotinate 97%; pentafluorophenyl 6-phenylnicotinate

Database IDs

• CAS Number: 934570-41-9
• MDL Number: MFCD09702345
• PubChem SID: 162087791
• PubChem CID: 24229464

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1629806
• LogD (pH = 7.4): 5.1635866
• Log P: 5.1635942
• Molar Refractivity: 81.5502 cm^3
• Polarizability: 31.11119 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 113-115°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%