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

• ChemBase ID: 6929
• Molecular Formular: C12H6F12O2
• Molecular Mass: 410.1556784
• Monoisotopic Mass: 410.01761807
• SMILES: c1(cccc(c1)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)c1cccc(c1)C(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C12H6F12O2/c13-9(14,15)7(25,10(16,17)18)5-2-1-3-6(4-5)8(26,11(19,20)21)12(22,23)24/h1-4,25-26H
• InChIKey: PGUIOHNOYADLMU-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)phenyl]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)phenyl]propan-2-ol
• Synonyms: 1,3-Bis(2-hydroxyhexafluoroisopropyl)benzene; alpha,alpha,alpha',alpha'-Tetrakis(trifluoromethyl)-1,3-benzenedimethanol; 1,3-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropyl)benzene; 1,3-Bis(2-hydroxyhexafluoroisopropyl)benzene; 1,3-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxyprop-2-yl)benzene; 1,3-Bis[perfluoro(2-hydroxyprop-2-yl)]benzene; 2,2'-(Benzene-1,3-diyl)bis(1,1,1,3,3,3-hexafluoropropan-2-ol) 97%; α,α,α′,α′-Tetrakis(trifluoromethyl)-1,3-benzenedimethanol; 1,3-二(1,1,1,3,3,3-六氟-2-丙醇)苯; α,α,α′,α′-四(三氟甲基)-1,3-苯二甲醇

Database IDs

• CAS Number: 802-93-7
• EC Number: 212-354-5
• MDL Number: MFCD00042090
• Beilstein Number: 2024879
• PubChem SID: 160970236; 24862895
• PubChem CID: 69933

CALCULATED PROPERTIES

• Acid pKa: 7.087262
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.214855
• LogD (pH = 7.4): 3.6172867
• 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: 9-10°C
• Boiling Point: 209 °C(lit.); 209°C; 99-100°C/20mm; 99-100°C/20mm
• Flash Point: 206.6 °F; 97 °C; 97°C; 97°C(206°F)
• Density: 1.659; 1.659 g/mL at 25 °C(lit.)
• Refractive Index: 1.3890; n20/D 1.387(lit.)

Safety Information

• Storage Warning: Irritant; IRRITANT, CORROSIVE
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 96%; 97%; 98%
• Linear Formula: C6H4[C(CF3)2OH]2

DETAILS

Sigma Aldrich - 368156

Packaging
5 g in glass bottle