{1,3-bis[2,6-bis(propan-2-yl)phenyl]-2,3-dihydro-1H-imidazol-2-ylidene}(chloro)gold

• ChemBase ID: 140936
• Molecular Formular: C27H36AuClN2
• Molecular Mass: 621.00769
• Monoisotopic Mass: 620.22326984
• SMILES: CC(C)c1cccc(c1n1ccn(/c/1=[Au]\Cl)c1c(cccc1C(C)C)C(C)C)C(C)C
• Canonical SMILES: CC(c1cccc(c1n1ccn(/c/1=[Au]\Cl)c1c(cccc1C(C)C)C(C)C)C(C)C)C
• InChI: InChI=1S/C27H36N2.Au.ClH/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;;/h9-16,18-21H,1-8H3;;1H/q;+1;/p-1
• InChIKey: CNJQLSINQGKZAW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {1,3-bis[2,6-bis(propan-2-yl)phenyl]-2,3-dihydro-1H-imidazol-2-ylidene}(chloro)gold
• IUPAC Traditional name: [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](chloro)gold
• Synonyms: 1,3-Bis(2,6-diisopropylphenyl)imidazol-2-ylidene gold(I)chloride; 1,3-Bis(2,6-diisopropylphenyl-imidazol-2-ylidene)gold(I) chloride; Chloro[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene]gold(I); 1,3-双(2,6-二-异丙基苯基)咪唑-2-亚基金(I)氯化物; 1,3-双(2,6-二异丙基苯基咪唑-2-亚基)金(I)酰氯

Database IDs

• CAS Number: 852445-83-1
• MDL Number: MFCD09839143
• PubChem SID: 162235173
• PubChem CID: 53338759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.736726
• LogD (pH = 7.4): 10.736799
• Log P: 10.7368
• Molar Refractivity: 133.3876 cm^3
• Polarizability: 56.823563 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 298 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• 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
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C27H36AuClN2

DETAILS

Sigma Aldrich - 696277

Application
Gold Catalysts - 21st Century ′Gold Rush′
• Catalyst use in the hydration of alkynes1
Packaging
100, 500 mg in glass bottle