1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol

• ChemBase ID: 6464
• Molecular Formular: C12H5F12IO2
• Molecular Mass: 536.0522084
• Monoisotopic Mass: 535.91426604
• SMILES: c1c(cc(cc1I)C(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
• Canonical SMILES: Ic1cc(cc(c1)C(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C12H5F12IO2/c13-9(14,15)7(26,10(16,17)18)4-1-5(3-6(25)2-4)8(27,11(19,20)21)12(22,23)24/h1-3,26-27H
• InChIKey: KVOQFAYORNCNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-iodophenyl]propan-2-ol
• Synonyms: 3,5-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropyl)-iodobenzene; 1,3-Bis[perfluoro(2-hydroxyprop-2-yl)]-5-iodobenzene; 1,3-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxyprop-2-yl)-5-iodobenzene; 2,2'-(5-Iodobenzene-1,3-diyl)bis(1,1,1,3,3,3-hexafluoropropan-2-ol)

Database IDs

• CAS Number: 53173-72-1
• MDL Number: MFCD04038221
• PubChem SID: 160969771
• PubChem CID: 2737797

CALCULATED PROPERTIES

• Acid pKa: 7.036968
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.1424413
• LogD (pH = 7.4): 4.4944663
• Log P: 5.1549473
• Molar Refractivity: 73.9723 cm^3
• Polarizability: 27.662111 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 80-81°C
• Refractive Index: 1.4385; 104385

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%