CAS 802-93-7|1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol|1,3-Bis(2-hydroxyhexafluoroisopropyl)benzene|1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexaflu...

General Information

Structure

Molecular Formula

C₁₂H₆F₁₂O₂

Molecular Mass

410.1556784

Exact Mass

410.01761807

Charge

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

Canonic Smiles

OC(C(F)(F)F)(C(F)(F)F)c1cccc(c1)C(C(F)(F)F)(C(F)(F)F)O

Isomeric Smiles

c1(cccc(c1)C(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O

Calculated Properties

JChem

Acid pKa

7.087262

H Acceptors

H Donor

LogD (pH = 5.5)

4.214855

LogD (pH = 7.4)

3.6172867

Log P

4.2260027

Molar Refractivity

60.6098

Polarizability

21.973614

Polar Surface Area

40.46

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

1,3-Bis(2-hydroxyhexafluoroisopropyl)benzeneα,α,α′,α′-Tetrakis(trifluoromethyl)-1,3-benzenedimethanolα,α,α′,α′-四(三氟甲基)-1,3-苯二甲醇1,3-Bis[perfluoro(2-hydroxyprop-2-yl)]benzene1,3-Bis(2-hydroxyhexafluoroisopropyl)benzenealpha,alpha,alpha',alpha'-Tetrakis(trifluoromethyl)-1,3-benzenedimethanol2,2'-(Benzene-1,3-diyl)bis(1,1,1,3,3,3-hexafluoropropan-2-ol) 97%1,3-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropyl)benzene1,3-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxyprop-2-yl)benzene1,3-二(1,1,1,3,3,3-六氟-2-丙醇)苯

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

Names and Identifiers

Registration numbers

Beilstein Number

2024879

CAS Number

802-93-7

EC Number

212-354-5