pentafluorophenyl pyridine-4-carboxylate

• ChemBase ID: 98573
• Molecular Formular: C12H4F5NO2
• Molecular Mass: 289.157676
• Monoisotopic Mass: 289.01621947
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)C(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)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)5-1-3-18-4-2-5/h1-4H
• InChIKey: SECUXNAZTVWKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl pyridine-4-carboxylate
• IUPAC Traditional name: pentafluorophenyl pyridine-4-carboxylate
• Synonyms: Pentafluorophenyl pyridine-4-carboxylate; Pentafluorophenyl isonicotinate 97%

Database IDs

• CAS Number: 360574-34-1
• MDL Number: MFCD02916455
• PubChem SID: 162084977
• PubChem CID: 2754828

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1281443
• LogD (pH = 7.4): 3.1304884
• Log P: 3.1305184
• Molar Refractivity: 56.786 cm^3
• Polarizability: 20.645973 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47.5-55.5°C

Safety Information

• Storage Warning: Harmful