pentafluorophenyl 6-(thiophen-2-yl)pyridine-3-carboxylate

• ChemBase ID: 100258
• Molecular Formular: C16H6F5NO2S
• Molecular Mass: 371.281356
• Monoisotopic Mass: 371.00394054
• SMILES: n1cc(ccc1c1cccs1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(c1ccc(nc1)c1cccs1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C16H6F5NO2S/c17-10-11(18)13(20)15(14(21)12(10)19)24-16(23)7-3-4-8(22-6-7)9-2-1-5-25-9/h1-6H
• InChIKey: UYAXHNWJTLZXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 6-(thiophen-2-yl)pyridine-3-carboxylate
• IUPAC Traditional name: pentafluorophenyl 6-(thiophen-2-yl)pyridine-3-carboxylate
• Synonyms: Pentafluorophenyl 2-thien-2-ylpyridine-5-carboxylate; Pentafluorophenyl 6-thien-2-ylnicotinate 97%; pentafluorophenyl 6-thien-2-ylnicotinate

Database IDs

• CAS Number: 926921-59-7
• MDL Number: MFCD09702374
• PubChem SID: 162087369
• PubChem CID: 24229543

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.940692
• LogD (pH = 7.4): 4.9407415
• Log P: 4.940742
• Molar Refractivity: 78.4401 cm^3
• Polarizability: 29.958551 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139.5-141.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%