di-tert-butylphosphane borane

• ChemBase ID: 141476
• Molecular Formular: C8H22BP
• Molecular Mass: 160.045041
• Monoisotopic Mass: 160.15521773
• SMILES: B.CC(C)(C)PC(C)(C)C
• Canonical SMILES: CC(PC(C)(C)C)(C)C.B
• InChI: InChI=1S/C8H19P.BH3/c1-7(2,3)9-8(4,5)6;/h9H,1-6H3;1H3
• InChIKey: JPINHYFOWCBINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: di-tert-butylphosphane borane
• IUPAC Traditional name: di-tert-butylphosphane borane
• Synonyms: Di-tert-butylphosphine compound with borane (1:1); Borane di(tert-butyl)phosphine complex; (Di-tert-butylphosphine)trihydroboron; Di-tert-butylphosphine borane; 二叔丁基膦硼烷络合物 (1:1); 硼烷二-叔-丁基膦络合物

Database IDs

• CAS Number: 128363-76-8
• MDL Number: MFCD03412071
• PubChem SID: 162235710
• PubChem CID: 22572032

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.4766455
• LogD (pH = 7.4): 1.4825238
• Log P: 1.4826
• Molar Refractivity: 45.0046 cm^3
• Polarizability: 18.204153 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-64 °C

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H19P · BH3

DETAILS

Sigma Aldrich - 691496

Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of N-heterocyclic carbene borane complexes by Lewis base exchange reactions1
• Dehydrocoupling reactions2
• Tele-substitution reactions on fluorobenzenechromium complexes3
• Palladium-catalyzed biaryl-coupling reactions4
• Palladium-catalyzed Suzuki coupling5