phenylbis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane

• ChemBase ID: 142169
• Molecular Formular: C34H21F26P
• Molecular Mass: 954.4627842
• Monoisotopic Mass: 954.09657102
• SMILES: c1ccc(cc1)P(c1ccc(cc1)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccc(cc1)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCc1ccc(cc1)P(c1ccc(cc1)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccccc1)F
• InChI: InChI=1S/C34H21F26P/c35-23(36,25(39,40)27(43,44)29(47,48)31(51,52)33(55,56)57)16-14-18-6-10-21(11-7-18)61(20-4-2-1-3-5-20)22-12-8-19(9-13-22)15-17-24(37,38)26(41,42)28(45,46)30(49,50)32(53,54)34(58,59)60/h1-13H,14-17H2
• InChIKey: GNCTUKGIBHXUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenylbis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane
• IUPAC Traditional name: phenylbis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane
• Synonyms: Bis[4-(1H,1H,2H,2H-perfluorooctyl)phenyl]phenylphosphine; Phenylbis[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphine; 双[4-(1H,1H,2H,2H-全氟辛基)苯基]苯基膦; 苯基双[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟辛基)苯基]膦

Database IDs

• CAS Number: 290827-94-0
• MDL Number: MFCD03788364
• PubChem SID: 24851934; 162236399
• PubChem CID: 11803984

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 16.114
• LogD (pH = 7.4): 16.114
• Log P: 16.114
• Molar Refractivity: 159.1831 cm^3
• Polarizability: 58.40791 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 46-51 °C

Safety Information

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

Product Information

• Purity: ≥90.0%
• Empirical Formula (Hill Notation): C34H21F26P

DETAILS

Sigma Aldrich - 19971

Packaging
1, 5 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.