chlorogold; tris(4-methylphenyl)phosphane

• ChemBase ID: 142607
• Molecular Formular: C21H21AuClP
• Molecular Mass: 536.784751
• Monoisotopic Mass: 536.07350798
• SMILES: Cc1ccc(cc1)P(c1ccc(cc1)C)c1ccc(cc1)C.Cl[Au]
• Canonical SMILES: Cc1ccc(cc1)P(c1ccc(cc1)C)c1ccc(cc1)C.[Au]Cl
• InChI: InChI=1S/C21H21P.Au.ClH/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;;/h4-15H,1-3H3;;1H/q;+1;/p-1
• InChIKey: QHHGSPBDJCGVPV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chlorogold; tris(4-methylphenyl)phosphane
• IUPAC Traditional name: gold chloride; tris(4-methylphenyl)phosphane
• Synonyms: Chloro[tri(4-methylphenyl)phosphine]gold(I); Chloro[tri(p-tolyl)phosphine]gold(I); [三(4-甲基苯基)膦]氯化金(I); 氯[三(对甲苯基)膦]金(I)

Database IDs

• CAS Number: 28978-10-1
• MDL Number: MFCD15144864
• PubChem SID: 162236833
• PubChem CID: 15820613

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: 37.638176 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 205-210 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• 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: 97%
• Empirical Formula (Hill Notation): C21H21AuClP

DETAILS

Sigma Aldrich - 717282

Packaging
500 mg in glass bottle
Application
Gold Catalysts - 21st Century ′Gold Rush′
Reactant fro synthesis of:
• Phosphine-gold(I) derivatives
• Stable organogold(I) compound - catalyst for cyclization
• Gold(I) acetylide complexes
• Heterometallic gold(I)-rhenium(I) alkynyl complexesInvolved in reactions with unsaturated dimolybdenum anionsReactant for oxidative addition of iodine to gold(I) complexes