triphenyl({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})phosphanium bromide

• ChemBase ID: 143617
• Molecular Formular: C31H33BBrO2P
• Molecular Mass: 559.281281
• Monoisotopic Mass: 558.14945933
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C31H33BO2P.BrH/c1-30(2)31(3,4)34-32(33-30)26-22-20-25(21-23-26)24-35(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29;/h5-23H,24H2,1-4H3;1H/q+1;/p-1
• InChIKey: QMJSYLUNLKWPAC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenyl({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})phosphanium bromide
• IUPAC Traditional name: triphenyl({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})phosphanium bromide
• Synonyms: (4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)triphenylphosphonium bromide; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaboratophenyl)-methyl triphenylphosphonium bromide; (4-Methylphenylboronic acid pinacol ester)triphenylphosphonium bromide; (4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苄基)三苯基溴化膦; 4-(4,4,5,5-四甲基-1,3,2-二氧杂硼酸苯基)-甲基三苯基溴化膦; (4-甲基苯基硼酸频哪醇酯)三苯基溴化膦

Database IDs

• CAS Number: 1169942-85-1
• MDL Number: MFCD16294536
• PubChem SID: 162237835
• PubChem CID: 71311003

CALCULATED PROPERTIES

• Acid pKa: 14.903759
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.8725
• LogD (pH = 7.4): 8.8725
• Log P: 8.8725
• Molar Refractivity: 141.4889 cm^3
• Polarizability: 57.679916 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 265-270 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C31H33BBrO2P

DETAILS

Sigma Aldrich - 723517

Packaging
1, 5 g in glass bottle