di-tert-butyl({2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane

• ChemBase ID: 140001
• Molecular Formular: C29H45P
• Molecular Mass: 424.641361
• Monoisotopic Mass: 424.32588807
• SMILES: CC(C)c1cc(c(c(c1)C(C)C)c1ccccc1P(C(C)(C)C)C(C)(C)C)C(C)C
• Canonical SMILES: CC(c1cc(cc(c1c1ccccc1P(C(C)(C)C)C(C)(C)C)C(C)C)C(C)C)C
• InChI: InChI=1S/C29H45P/c1-19(2)22-17-24(20(3)4)27(25(18-22)21(5)6)23-15-13-14-16-26(23)30(28(7,8)9)29(10,11)12/h13-21H,1-12H3
• InChIKey: SACNIGZYDTUHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: di-tert-butyl({2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane
• IUPAC Traditional name: di-tert-butyl[2-(2,4,6-triisopropylphenyl)phenyl]phosphane
• Synonyms: t-Bu XPhos; tBuXPhos; tert-Butyl XPhos; 2-Di-tert-butylphosphino-2′,4′,6′-triisopropylbiphenyl; 2-Di-tert-butylphosphino-2',4',6'-triisopropylbiphenyl; Di-tert-butyl(2',4',6'-triisopropyl-[1,1'-biphenyl]-2-yl)phosphine; 叔丁基 XPhos; 2-二叔丁基膦-2′,4′,6′-三异丙基联苯

Database IDs

• CAS Number: 564483-19-8
• MDL Number: MFCD06411306
• PubChem SID: 24882908; 162234246
• PubChem CID: 11618717

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.376276
• LogD (pH = 7.4): 8.549975
• Log P: 8.6772
• Molar Refractivity: 137.3875 cm^3
• Polarizability: 55.288063 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 147-149°C; 148-151 °C(lit.)
• Ligand For: Arylations; Buchwald-Hartwig Cross Coupling Reaction; Carboxylations; Decarboxylations

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C29H45P

DETAILS

Sigma Aldrich - 638080

Application
Ligands for Pd-catalyzed C-O and C-N bond formation.
Packaging
1, 5, 25, 100 g in glass bottle
Legal Information
Usage subject to US Patents 6307087 and 6395916.