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

• ChemBase ID: 148794
• Molecular Formular: C12H8F12O3
• Molecular Mass: 428.1709584
• Monoisotopic Mass: 428.02818276
• SMILES: c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O.O
• Canonical SMILES: OC(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O.O
• InChI: InChI=1S/C12H6F12O2.H2O/c13-9(14,15)7(25,10(16,17)18)5-1-2-6(4-3-5)8(26,11(19,20)21)12(22,23)24;/h1-4,25-26H;1H2
• InChIKey: XXTWBMQINHSTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol hydrate
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol hydrate
• Synonyms: α,α,α′,α′-Tetrakis(trifluoromethyl)-1,4-benzenedimethanol hydrate; α,α,α′,α′-四(三氟甲基)-1,4-苯二甲醇 水合物

Database IDs

• CAS Number: 304851-82-9
• MDL Number: MFCD00192487
• PubChem SID: 162242968; 24864107
• PubChem CID: 16212468

CALCULATED PROPERTIES

• Acid pKa: 7.107644
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.2153616
• LogD (pH = 7.4): 3.6351616
• Log P: 4.2260027
• Molar Refractivity: 60.6098 cm^3
• Polarizability: 21.973614 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94 °C(lit.)
• Boiling Point: 99-100 °C/20 mmHg(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Linear Formula: C6H4[C(CF3)2OH]2·xH2O

DETAILS

Sigma Aldrich - 386642

Packaging
5 g in glass bottle