tert-butyldiphenylphosphane

• ChemBase ID: 139400
• Molecular Formular: C16H19P
• Molecular Mass: 242.295821
• Monoisotopic Mass: 242.12243724
• SMILES: CC(C)(C)P(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(P(c1ccccc1)c1ccccc1)(C)C
• InChI: InChI=1S/C16H19P/c1-16(2,3)17(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13H,1-3H3
• InChIKey: QZUPHAGRBBOLTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyldiphenylphosphane
• IUPAC Traditional name: tert-butyldiphenylphosphane
• Synonyms: NSC 244302; tert-Butyldiphenylphosphine; 叔丁基二苯基膦

Database IDs

• CAS Number: 6002-34-2
• EC Number: 227-848-6
• MDL Number: MFCD00015004
• PubChem SID: 24881351; 162233648
• PubChem CID: 80102

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2587
• LogD (pH = 7.4): 4.2587
• Log P: 4.2587
• Molar Refractivity: 75.6509 cm^3
• Polarizability: 30.095453 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-57 °C(lit.)
• Boiling Point: 144-146 °C/2 mmHg(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: (C6H5)2PC(CH3)3

DETAILS

Sigma Aldrich - 591688

Packaging
1, 5 g in glass bottle
Application
Catalyst for:
• Nickel/Lewis acid-catalyzed carbocyanation of alkynes with acetonitrile or substituted acetonitriles1
• Palladium catalyzed hydrocarboxylation of acetylene with carbon monoxide to acrylic acid under mild conditions2
• Palladium to form a catalyst for methoxycarbonylation reactions3
• Ru-catalyzed transfer hydrogenation in reductive coupling of disubstituted allenes with aldehydes4
• Stereoselective silylation by dehydrogenative Si-O coupling with Si-stereogenic silanes5
• Phosphine ligand in nickel-catalyzed carbocyanation of alkynes6
• Monodentate P-Donor Ligands (LKB-P)7