chlorogold; tris(2-methylphenyl)phosphane

• ChemBase ID: 142654
• Molecular Formular: C21H21AuClP
• Molecular Mass: 536.784751
• Monoisotopic Mass: 536.07350798
• SMILES: Cc1ccccc1P(c1ccccc1C)c1ccccc1C.Cl[Au]
• Canonical SMILES: Cc1ccccc1P(c1ccccc1C)c1ccccc1C.Cl[Au]
• InChI: InChI=1S/C21H21P.Au.ClH/c1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3;;/h4-15H,1-3H3;;1H/q;+1;/p-1
• InChIKey: VECXLHSTZNCQLD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chlorogold; tris(2-methylphenyl)phosphane
• IUPAC Traditional name: gold chloride; tris(2-methylphenyl)phosphane
• Synonyms: [Tri(2-methylphenyl)phosphine]gold(I) chloride; Chloro[tri(o-tolyl)phosphine]gold(I); [三(2-甲基苯基)膦]氯化金(I); 氯[三(邻甲苯基)膦]金(I)

Database IDs

• CAS Number: 83076-07-7
• MDL Number: MFCD14155882
• PubChem SID: 162236880
• PubChem CID: 15397758

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.5082
• LogD (pH = 7.4): 6.5082
• Log P: 6.5082
• Molar Refractivity: 96.7465 cm^3
• Polarizability: 37.639748 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C21H21AuClP

DETAILS

Sigma Aldrich - 717460

Packaging
500 mg in glass bottle
Application
Gold Catalysts - 21st Century ′Gold Rush′
Catalyst for:
• Alkylation of silyl enol ethers with orthoalkynylbenzoic acid esters
• Cycloisomerization
• Cyclization of 1,6-enynes
• Tandem [3,3]-sigmatropic rearrangement-cycloisomerization cascade
• Cycloaddition of enyne derivatives with aryl alkynes or alkenes