tetrafluoroboranuide; tris(2-methylphenyl)phosphanium

• ChemBase ID: 143067
• Molecular Formular: C21H21BF4P
• Molecular Mass: 391.1698138
• Monoisotopic Mass: 391.14100558
• SMILES: [B-](F)(F)(F)F.Cc1ccccc1[P+](c1ccccc1C)c1ccccc1C
• Canonical SMILES: F[B-](F)(F)F.Cc1ccccc1[P+](c1ccccc1C)c1ccccc1C
• InChI: InChI=1S/C21H21P.BF4/c1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3;2-1(3,4)5/h4-15H,1-3H3;/q;-1/p+1
• InChIKey: GKILWVIIRMROID-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluoroboranuide; tris(2-methylphenyl)phosphanium
• IUPAC Traditional name: tris(2-methylphenyl)phosphanium tetrafluoroborate
• Synonyms: Tri(2-methylphenyl)phosphine tetrafluoroborate; Tri-o-tolylphosphine tetrafluoroborate; 三(2-甲基苯基)膦四氟硼酸盐; 三(邻甲苯基)膦四氟硼酸盐

Database IDs

• CAS Number: 1255640-57-3
• MDL Number: MFCD15144764
• PubChem SID: 162237290
• PubChem CID: 71310860

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.5082
• LogD (pH = 7.4): 6.5082
• Log P: 6.5082
• Molar Refractivity: 97.5465 cm^3
• Polarizability: 37.890232 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 197-212 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C21H22BF4P

DETAILS

Sigma Aldrich - 704903

Packaging
1, 5 g in glass bottle
Application
Reactant for preparation of stable cationic complex as an intermediate in Pd/PR3-catalyzed telomerization of 1,3-butadiene1