1,1,1,6,6,6-hexafluoro-2,5-diphenylhex-3-yne-2,5-diol

• ChemBase ID: 100747
• Molecular Formular: C18H12F6O2
• Molecular Mass: 374.2770992
• Monoisotopic Mass: 374.07414894
• SMILES: FC(C(c1ccccc1)(C#CC(c1ccccc1)(C(F)(F)F)O)O)(F)F
• Canonical SMILES: OC(C(F)(F)F)(c1ccccc1)C#CC(C(F)(F)F)(c1ccccc1)O
• InChI: InChI=1S/C18H12F6O2/c19-17(20,21)15(25,13-7-3-1-4-8-13)11-12-16(26,18(22,23)24)14-9-5-2-6-10-14/h1-10,25-26H
• InChIKey: CAWQSBSWIGDWAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,6,6,6-hexafluoro-2,5-diphenylhex-3-yne-2,5-diol
• IUPAC Traditional name: 1,1,1,6,6,6-hexafluoro-2,5-diphenylhex-3-yne-2,5-diol
• Synonyms: 1,1,1,6,6,6-Hexafluoro-2,5-diphenylhex-3-yn-2,5-diol; 1,4-Bis(trifluoromethyl)-1,4-diphenyl-2-butyn-1,4-diol; 1,4-双(三氟甲基)-1,4-联苯-2-丁炔-1,4-二醇

Database IDs

• CAS Number: 247170-26-9
• MDL Number: MFCD01320802
• PubChem SID: 24879817; 162086763
• PubChem CID: 2774988

CALCULATED PROPERTIES

• Acid pKa: 8.69359
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.5910974
• LogD (pH = 7.4): 4.569621
• Log P: 4.5913754
• Molar Refractivity: 82.362 cm^3
• Polarizability: 29.854927 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-89 °C(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: C6H5C(CF3)(OH)C≡C(OH)(CF3)C6H5

DETAILS

Sigma Aldrich - 559350

Packaging
1 g in glass bottle