di-tert-butyl(phenyl)phosphane

• ChemBase ID: 135531
• Molecular Formular: C14H23P
• Molecular Mass: 222.306181
• Monoisotopic Mass: 222.15373737
• SMILES: CC(C)(C)P(c1ccccc1)C(C)(C)C
• Canonical SMILES: CC(P(C(C)(C)C)c1ccccc1)(C)C
• InChI: InChI=1S/C14H23P/c1-13(2,3)15(14(4,5)6)12-10-8-7-9-11-12/h7-11H,1-6H3
• InChIKey: XOJNEFQLMRCOMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: di-tert-butyl(phenyl)phosphane
• IUPAC Traditional name: di-tert-butyl(phenyl)phosphane
• Synonyms: NSC 244300; Di-tert-butylphenylphosphine; 二叔丁基苯基膦

Database IDs

• CAS Number: 32673-25-9
• MDL Number: MFCD00049096
• PubChem SID: 162229805; 24885714
• PubChem CID: 316378

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0030923
• LogD (pH = 7.4): 3.2961042
• Log P: 3.4108
• Molar Refractivity: 69.6789 cm^3
• Polarizability: 27.844156 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-128 °C/10 mmHg
• Density: 0.933 g/mL at 25 °C
• Refractive Index: n20/D 1.5382

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2845
• German water hazard class: 3
• Hazard Class: 4.2
• Packing Group: 1
• Risk Statements: 17-36/37/38
• Safety Statements: 6-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H250-H315-H319-H335-H413
• GHS Precautionary statements: P222-P231-P261-P305 + P351 + P338-P422
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2845 4.2/PG 1

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C14H23P

DETAILS

Sigma Aldrich - 682411

Packaging
1, 5 g in glass bottle
Application
Catalyst for:
• Cross-coupling reactions1
• Palladium-catalyzed monoarylation reactions (cocatalyst)2
• Coupling of alkyl bromides with aryl boronic acids3
• Reactant for the synthesis of palladium-FiberCats for aryl chloride Suzuki coupling4