({3,5-bis[(tripropylphosphaniumyl)methyl]phenyl}methyl)tripropylphosphanium trifluoride

• ChemBase ID: 157381
• Molecular Formular: C36H72F3P3
• Molecular Mass: 654.8733726
• Monoisotopic Mass: 654.47989685
• SMILES: CCC[P+](CCC)(CCC)Cc1cc(cc(c1)C[P+](CCC)(CCC)CCC)C[P+](CCC)(CCC)CCC.[F-].[F-].[F-]
• Canonical SMILES: CCC[P+](Cc1cc(cc(c1)C[P+](CCC)(CCC)CCC)C[P+](CCC)(CCC)CCC)(CCC)CCC.[F-].[F-].[F-]
• InChI: InChI=1S/C36H72P3.3FH/c1-10-19-37(20-11-2,21-12-3)31-34-28-35(32-38(22-13-4,23-14-5)24-15-6)30-36(29-34)33-39(25-16-7,26-17-8)27-18-9;;;/h28-30H,10-27,31-33H2,1-9H3;3*1H/q+3;;;/p-3
• InChIKey: OSBOKHHIXNRNOB-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3,5-bis[(tripropylphosphaniumyl)methyl]phenyl}methyl)tripropylphosphanium trifluoride
• IUPAC Traditional name: ({3,5-bis[(tripropylphosphaniumyl)methyl]phenyl}methyl)tripropylphosphanium trifluoride
• Synonyms: 1,1′,1″-[1,3,5-Benzenetriyltris(methylene)]tris[1,1,1- tripropyl-phosphonium] trifluoride; 1,3,5-Tris[(tripropylphosphonium)methyl]benzene trifluoride solution; 1,1′,1″-[1,3,5-三(亚甲基)苯基]三[1,1,1-三丙基膦]三氟化物; 1,3,5-三[(三丙基膦)甲基]三氟化苯 溶液

Database IDs

• MDL Number: MFCD16875516
• PubChem SID: 162251518
• PubChem CID: 71312460

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.970651
• LogD (pH = 7.4): 9.970651
• Log P: 9.970651
• Molar Refractivity: 187.9548 cm^3
• Polarizability: 74.9361 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 23 °C; 73.4 °F

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 10-23/24/25-39/23/24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H331-H370
• GHS Precautionary statements: P260-P280-P301 + P310-P311

Product Information

• Purity: ≥95.0% (HPLC)
• Concentration: 0.0025 M in methanol: water (1:1)
• Antion Traces: bromide (Br-): ≤50 mg/kg; chloride (Cl-): ≤10 mg/kg
• Empirical Formula (Hill Notation): C36H72F3P3