chlorogold; di-tert-butyl(2-phenylphenyl)phosphane

• ChemBase ID: 140913
• Molecular Formular: C20H27AuClP
• Molecular Mass: 530.821691
• Monoisotopic Mass: 530.12045817
• SMILES: CC(C)(C)P(c1ccccc1c1ccccc1)C(C)(C)C.Cl[Au]
• Canonical SMILES: CC(P(C(C)(C)C)c1ccccc1c1ccccc1)(C)C.[Au]Cl
• InChI: InChI=1S/C20H27P.Au.ClH/c1-19(2,3)21(20(4,5)6)18-15-11-10-14-17(18)16-12-8-7-9-13-16;;/h7-15H,1-6H3;;1H/q;+1;/p-1
• InChIKey: MZMOUYZCJIFYAH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chlorogold; di-tert-butyl(2-phenylphenyl)phosphane
• IUPAC Traditional name: di-tert-butyl(2-phenylphenyl)phosphane; gold chloride
• Synonyms: JohnPhos AuCl; (2-Biphenyl)di-tert-butylphosphine gold(I) chloride; 2-(Di-tert-butylphosphino)biphenyl gold(I) chloride; [[1,1′-Biphenyl]-2-ylbis(t-butylphosphine]chlorogold; Chloro[(1,1′-biphenyl-2-yl)di-tert-butylphosphine]gold(I); (2-联苯)二--叔丁基膦氯化金(I); 2-(二-叔丁基膦基)联苯氯化金(I); [[1,1′-联苯]-2-基双(叔丁基膦]氯金; 氯[2-(二叔丁基磷)二苯基]金

Database IDs

• CAS Number: 854045-93-5
• MDL Number: MFCD09265131
• PubChem SID: 24885514; 162235151
• PubChem CID: 11555560

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.645715
• LogD (pH = 7.4): 4.922454
• Log P: 5.0952
• Molar Refractivity: 94.8151 cm^3
• Polarizability: 38.924267 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 237-240 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C20H27AuClP

DETAILS

Sigma Aldrich - 679771

Packaging
1 g in glass bottle
Application
Gold Catalysts - 21st Century ′Gold Rush′