1,3-bis[2,6-bis(propan-2-yl)phenyl]-4,5-dihydro-3H-1$l^{5},3-imidazol-1-ylium chloride

• ChemBase ID: 89285
• Molecular Formular: C27H39ClN2
• Molecular Mass: 427.06496
• Monoisotopic Mass: 426.28017694
• SMILES: [N+]1(=CN(c2c(cccc2C(C)C)C(C)C)CC1)c1c(cccc1C(C)C)C(C)C.[Cl-]
• Canonical SMILES: CC(c1cccc(c1N1CC[N+](=C1)c1c(cccc1C(C)C)C(C)C)C(C)C)C.[Cl-]
• InChI: InChI=1S/C27H39N2.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;/h9-14,17-21H,15-16H2,1-8H3;1H/q+1;/p-1
• InChIKey: LWPXTYZKAWSRIP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[2,6-bis(propan-2-yl)phenyl]-4,5-dihydro-3H-1$l^{5},3-imidazol-1-ylium chloride; 1,3-bis[2,6-bis(propan-2-yl)phenyl]-4,5-dihydro-3H-1λ^5,3-imidazol-1-ylium chloride
• IUPAC Traditional name: 1,3-bis(2,6-diisopropylphenyl)-4,5-dihydro-1$l^{5},3-imidazol-1-ylium chloride; 1,3-bis(2,6-diisopropylphenyl)-4,5-dihydro-1λ^5,3-imidazol-1-ylium chloride
• Synonyms: 1,3-Bis(2,6-bis(isopropyl)phenyl)imidazolin-3-ium chloride; 1,3-Bis[2,6-bis(prop-2-yl)phenyl]-4,5-dihydro-1H-imidazol-3-ium chloride; 1,3-Bis[2,6-bis(isopropyl)phenyl]-4,5-dihydro-1H-imidazol-3-ium chloride; N,N′-(2,6-Diisopropylphenyl)dihydroimidazolium chloride; 1,3-Bis-(2,6-diisopropylphenyl)imidazolinium chloride; N,N′-(2,6-二异丙基苯基)二氢咪唑鎓氯化物; 1,3-双-(2,6-二异丙基苯基)咪唑鎓氯化物

Database IDs

• CAS Number: 258278-25-0
• MDL Number: MFCD07369796
• PubChem SID: 24884212; 162076166
• PubChem CID: 2734918

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8442154
• LogD (pH = 7.4): 4.8442154
• Log P: 4.8442154
• Molar Refractivity: 138.3025 cm^3
• Polarizability: 48.709724 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289-293 °C(lit.); 289-293°C

Safety Information

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

• Purity: 97%
• Empirical Formula (Hill Notation): C27H39ClN2

DETAILS

Sigma Aldrich - 656623

Packaging
1, 5 g in glass bottle
Application
N-Heterocyclic Carbene Ligands