pentafluorophenyl 4-[5-(trifluoromethyl)pyridin-2-yl]benzoate

• ChemBase ID: 97373
• Molecular Formular: C19H7F8NO2
• Molecular Mass: 433.2516056
• Monoisotopic Mass: 433.03490423
• SMILES: Fc1c(c(c(c(c1OC(=O)c1ccc(cc1)c1ccc(cn1)C(F)(F)F)F)F)F)F
• Canonical SMILES: O=C(c1ccc(cc1)c1ccc(cn1)C(F)(F)F)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C19H7F8NO2/c20-12-13(21)15(23)17(16(24)14(12)22)30-18(29)9-3-1-8(2-4-9)11-6-5-10(7-28-11)19(25,26)27/h1-7H
• InChIKey: FXVFNQGTIWSDPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 4-[5-(trifluoromethyl)pyridin-2-yl]benzoate
• IUPAC Traditional name: pentafluorophenyl 4-[5-(trifluoromethyl)pyridin-2-yl]benzoate
• Synonyms: pentafluorophenyl 4-[5-(trifluoromethyl)pyrid-2-yl]benzoate; Pentafluorophenyl 4-[5-(trifluoromethyl)pyridin-2-yl]benzoate 95%

Database IDs

• CAS Number: 910036-89-4
• MDL Number: MFCD09817480
• PubChem SID: 162083983
• PubChem CID: 24229536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.039422
• LogD (pH = 7.4): 6.041417
• Log P: 6.041443
• Molar Refractivity: 87.5239 cm^3
• Polarizability: 32.590782 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 90%