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

• ChemBase ID: 140972
• Molecular Formular: C27H36ClCuN2
• Molecular Mass: 487.58714
• Monoisotopic Mass: 486.18629934
• SMILES: CC(C)c1cccc(c1n1ccn(/c/1=[Cu]/Cl)c1c(cccc1C(C)C)C(C)C)C(C)C
• Canonical SMILES: CC(c1cccc(c1n1ccn(/c/1=[Cu]\Cl)c1c(cccc1C(C)C)C(C)C)C(C)C)C
• InChI: InChI=1S/C27H36N2.ClH.Cu/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: JPUFNIIPFXQOCB-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)copper
• IUPAC Traditional name: [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](chloro)copper
• Synonyms: [(iPr)CuCl]; [1,3-Bis(2,6-diisopropylphenyl)imidazol-2-ylidene]copper(I) chloride; Chloro[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene]copper(I); [1,3-双(2,6-二异丙基苯基)咪唑-2-亚基]氯化铜(I); 氯[1,3-双(2,6-二异丙基苯基)咪唑-2-亚基]铜(I)

Database IDs

• CAS Number: 578743-87-0
• MDL Number: MFCD09264276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.862728
• LogD (pH = 7.4): 10.862799
• Log P: 10.8628
• Molar Refractivity: 133.3876 cm^3
• Polarizability: 53.388638 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C27H36ClCuN2

DETAILS

Sigma Aldrich - 696307

Application
"Use for reduction of olefin and carbonyl, carbene transfer reaction, aziridination of olefins, and methyleneation of aldehydes."1,2,3,4,5
Packaging
1 g in glass bottle
250 mg in glass bottle