[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]bis(4-methoxyphenyl)methanol

• ChemBase ID: 140551
• Molecular Formular: C31H23F17O3
• Molecular Mass: 766.4853744
• Monoisotopic Mass: 766.13757434
• SMILES: COc1ccc(cc1)C(c1ccc(cc1)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccc(cc1)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C31H23F17O3/c1-50-21-11-7-19(8-12-21)24(49,20-9-13-22(51-2)14-10-20)18-5-3-17(4-6-18)15-16-23(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48/h3-14,49H,15-16H2,1-2H3
• InChIKey: WKTBNLMPYCYJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]bis(4-methoxyphenyl)methanol
• IUPAC Traditional name: [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]bis(4-methoxyphenyl)methanol
• Synonyms: F17 DMT OH; [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl]-bis(4-methoxyphenyl)methanol; 1,1-Di-(4-methoxyphenyl)-1-[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]methanol; [4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-十七氟癸基)苯基]-双(4-甲氧苯基)甲醇; 1,1-二-(4-甲氧基苯基)-1-[4-(1H,1H,2H,2H-全氟癸基)苯基]甲醇

Database IDs

• CAS Number: 865758-47-0
• MDL Number: MFCD09265067
• PubChem SID: 162234795; 24885125
• PubChem CID: 16218252

CALCULATED PROPERTIES

• Acid pKa: 12.772317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 10.609911
• LogD (pH = 7.4): 10.60991
• Log P: 10.609911
• Molar Refractivity: 144.354 cm^3
• Polarizability: 52.74335 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97% (H-NMR)
• Empirical Formula (Hill Notation): C31H23F17O3

DETAILS

Sigma Aldrich - 672696

Packaging
1 g in poly bottle
Legal Information
Product of Fluorous Technologies, Inc. Use of this compound may be protected by U.S. patents 6,156,896; 5,859,247; 5,777,121 and 6,673,539.