chlorogold; tris(2,4-di-tert-butylphenyl) phosphite

• ChemBase ID: 141266
• Molecular Formular: C42H63AuClO3P
• Molecular Mass: 879.341131
• Monoisotopic Mass: 878.38690319
• SMILES: CC(C)(C)c1ccc(c(c1)C(C)(C)C)OP(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)Oc1ccc(cc1C(C)(C)C)C(C)(C)C.Cl[Au]
• Canonical SMILES: CC(c1cc(ccc1OP(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C.Cl[Au]
• InChI: InChI=1S/C42H63O3P.Au.ClH/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18;;/h19-27H,1-18H3;;1H/q;+1;/p-1
• InChIKey: GCWCLHMEYZKZRO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chlorogold; tris(2,4-di-tert-butylphenyl) phosphite
• IUPAC Traditional name: gold chloride; tris(2,4-di-tert-butylphenyl) phosphite
• Synonyms: [Tris(2,4-di-tert-butylphenyl)phosphite]gold chloride; Chloro[tris(2,4-di-tert-butylphenyl)phosphite]gold; [三(2,4-二叔丁基苯基)亚磷酸]氯化金; 氯[三(2,4-二叔丁基苯基)亚磷酸]金

Database IDs

• CAS Number: 915299-24-0
• MDL Number: MFCD11045473
• PubChem SID: 162235501
• PubChem CID: 23630635

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 15.7142
• LogD (pH = 7.4): 15.7142
• Log P: 15.7142
• Molar Refractivity: 199.3049 cm^3
• Polarizability: 78.05023 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 200-202 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C42H63AuClO3P

DETAILS

Sigma Aldrich - 699616

Packaging
500 mg in glass bottle
Application
Gold Catalysts - 21st Century ′Gold Rush′
• Intermolecular addition of carbon nucleophiles to 1,5 and 1,6 enynes1
Catalyst for:
• [4C+2C] cycloadditions
• Cis-selective single-cleavagte skeletal cycloisomerization
• Diastereoselective Au-catalyzed intermolecular cyclopropanation
• Elucidating the mechanism of "endocyclic" skeletal rearrangement of 1,6-enynes
• Addition reactions