1,1,1,3,3,3-hexafluoro-2-{4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl}propan-2-ol

• ChemBase ID: 15247
• Molecular Formular: C18H10F12O2
• Molecular Mass: 486.2516384
• Monoisotopic Mass: 486.0489182
• SMILES: c1c(ccc(c1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
• Canonical SMILES: OC(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C18H10F12O2/c19-15(20,21)13(31,16(22,23)24)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(32,17(25,26)27)18(28,29)30/h1-8,31-32H
• InChIKey: JCNFGVSJUHFARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoro-2-{4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl}propan-2-ol
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoro-2-{4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl}propan-2-ol
• Synonyms: 4,4'-Bis(2-hydroxyhexafluoroisopropyl)biphenyl; 4,4'-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxyprop-2-yl)biphenyl; 4,4'-Bis[perfluoro(2-hydroxyprop-2-yl)]biphenyl; 2,2'-(Biphenyl-4,4'-diyl)bis(1,1,1,3,3,3-hexafluoropropan-2-ol) 97%

Database IDs

• CAS Number: 2180-30-5
• MDL Number: MFCD00041494
• PubChem SID: 160978554
• PubChem CID: 137469

CALCULATED PROPERTIES

• Acid pKa: 7.1090517
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.86262
• LogD (pH = 7.4): 5.282053
• Log P: 5.873228
• Molar Refractivity: 85.746 cm^3
• Polarizability: 31.817326 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 125-126°C

Safety Information

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

Product Information

• Purity: 98%