pentafluorophenyl pyridine-2-carboxylate

• ChemBase ID: 100354
• Molecular Formular: C12H4F5NO2
• Molecular Mass: 289.157676
• Monoisotopic Mass: 289.01621947
• SMILES: n1c(cccc1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(c1ccccn1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C12H4F5NO2/c13-6-7(14)9(16)11(10(17)8(6)15)20-12(19)5-3-1-2-4-18-5/h1-4H
• InChIKey: KFJSLIBBYMXLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl pyridine-2-carboxylate
• IUPAC Traditional name: pentafluorophenyl pyridine-2-carboxylate
• Synonyms: Pentafluorophenyl pyridine-2-carboxylate; Pentafluorophenyl picolinate; 2-[(Pentafluorophenoxy)carbonyl]pyridine; Perfluorophenyl pyridine-2-carboxylate 95%; pentafluorophenyl pyridine-2-carboxylate

Database IDs

• CAS Number: 188837-53-8
• MDL Number: MFCD02916457
• PubChem SID: 162086930
• PubChem CID: 2754830

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3162272
• LogD (pH = 7.4): 3.316367
• Log P: 3.3163688
• Molar Refractivity: 56.414 cm^3
• Polarizability: 20.650805 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55.5-59°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95%