1,3-Bis(2,6-diisopropylphenyl)imidazolium chloride

• CAS: 250285-32-6
• Catalog Number: ACM250285326-4
• Category: Organic Phosphine Compounds
• Molecular Weight: 425.05
• Molecular Formula: C27H37ClN2
• Synonyms: IPr·HCl
• IUPAC Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;chloride
• Canonical SMILES: CC(C)C1=C(C(=CC=C1)C(C)C)N2C=C[N+](=C2)C3=C(C=CC=C3C(C)C)C(C)C.[Cl-]
• InChI: AVJBQMXODCVJCJ-UHFFFAOYSA-M
• InChI Key: InChI=1S/C27H37N2.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;/h9-21H,1-8H3;1H/q+1;/p-1
• Melting Point: 278 °C(dec.)(lit.)
• Appearance: Solid
• Application: Precursor to Pd catalysts used in C-N and C-C coupling reactions.; ; Ligand used in double carbonylation reactions.; ; Precursor to Ni catalysts used in C-N coupling reactions.; ; Precursor to Cu catalysts used in copper hydride reactions.; ; Ligand used in Ru-catalyzed carbonylative C-H cyclization of 2-aryl phenols.
• Complexity: 421
• Covalently-Bonded Unit Count: 2
• Exact Mass: 424.265g/mol
• H-Bond Acceptor: 1
• Heavy Atom Count: 30
• Isomeric SMILES: CC(C)C1=C(C(=CC=C1)C(C)C)N2C=C[N+](=C2)C3=C(C=CC=C3C(C)C)C(C)C.[Cl-]
• Monoisotopic Mass: 424.265g/mol
• Rotatable Bond Count: 6
• Topological Polar Surface Area: 8.8A^2

Custom Q&A

What is the molecular formula of 1,3-Bis(2,6-diisopropylphenyl)imidazolium Chloride?

The molecular formula is C27H37ClN2.

What is the molecular weight of 1,3-Bis(2,6-diisopropylphenyl)imidazolium Chloride?

The molecular weight is 425.0 g/mol.

What is the IUPAC name of 1,3-Bis(2,6-diisopropylphenyl)imidazolium Chloride?

The IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;chloride.

What is the InChI of 1,3-Bis(2,6-diisopropylphenyl)imidazolium Chloride?

The InChI is InChI=1S/C27H37N2.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;/h9-21H,1-8H3;1H/q+1;/p-1.

What is the InChIKey of 1,3-Bis(2,6-diisopropylphenyl)imidazolium Chloride?

The InChIKey is AVJBQMXODCVJCJ-UHFFFAOYSA-M.

What is the canonical SMILES of 1,3-Bis(2,6-diisopropylphenyl)imidazolium Chloride?

The canonical SMILES is CC(C)C1=C(C(=CC=C1)C(C)C)N2C=C[N+](=C2)C3=C(C=CC=C3C(C)C).[Cl-].

What is the CAS number of 1,3-Bis(2,6-diisopropylphenyl)imidazolium Chloride?

The CAS number is 250285-32-6.

What is the European Community (EC) number of 1,3-Bis(2,6-diisopropylphenyl)imidazolium Chloride?

The European Community (EC) number is 627-434-9.

Is 1,3-Bis(2,6-diisopropylphenyl)imidazolium Chloride a canonicalized compound?

Yes, it is a canonicalized compound.