CID 14046727

Base Information

• Chemical Name: CID 14046727
• CAS No.: 12108-11-1
• Molecular Formula: C9H7 Cr N O3
• Molecular Weight: 229.155
• Mol file: 12108-11-1.mol

Synonyms:

Chemical Property of CID 14046727

Chemical Property:

• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 228.983098
• Heavy Atom Count: 14
• Complexity: 56.1

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].C1=CC=C(C=C1)N.[Cr]
• General Description: (π-Aniline)tricarbonylchromium is a chromium(0) complex where aniline is η^{6-coordinated to the metal center alongside three carbonyl ligands. Studies indicate that its photochemical behavior involves excited-state dynamics, including possible charge transfer (MLCT) and ligand substitution pathways. The quantum yield for arene displacement varies with solvent and substituent effects, suggesting sensitivity to electronic and environmental factors. Matrix isolation and flash photolysis experiments reveal competing photochemical pathways, such as CO loss and arene dissociation, influenced by the nature of the excited states. Adduct formation with Lewis acids can further modulate its photophysical properties, particularly in systems where the arene substituent acts as a Lewis base. Computational studies support the role of electronic redistribution in governing its photoreactivity.}

Technology Process of CID 14046727

There total 11 articles about CID 14046727 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 91.0%

chromium(0) hexacarbonyl (199620-14-9,13007-92-6) → tricarbonyl(η(6)-aniline)chromium(0) (12108-11-1)

Guidance literature:

With aniline; In neat (no solvent); in bomb tube at 150-180°C;;

Reference yield: 70.0%

chromium(0) hexacarbonyl (199620-14-9,13007-92-6) + aniline (62-53-3) → tricarbonyl(η(6)-aniline)chromium(0) (12108-11-1)

Guidance literature:

In tetrahydrofuran; dibutyl ether; refluxed under N2 for 24 h; cooled, filtered, concd. (vac.), pptd. (cold pentane), recrystd. (toluene/pentane);

DOI:10.1016/j.jorganchem.2008.06.003

Reference yield: 42.0%

chromium(0) hexacarbonyl (199620-14-9,13007-92-6) + 3-aminobenzeneboronic acid monohydrate (206658-89-1) → tricarbonyl(η(6)-aniline)chromium(0) (12108-11-1)

Guidance literature:

In tetrahydrofuran; dibutyl ether; (under N2); ratio aryl-compd.:Cr(CO)6 1:1, reflux for 48 h in Bu2O-THF; removal of the solvents, sublimation of the residue;

DOI:10.1016/0022-328X(93)80378-O

upstream raw materials:

chromium⁽⁰⁾ hexacarbonyl

3-aminobenzeneboronic acid monohydrate

tris(m-aminophenyl)boroxine

(CO)5Cr(aniline)

Downstream raw materials:

chromium⁽⁰⁾ hexacarbonyl

[Cr(CO)3(C₆H₅CH₂OCONHCH(CH₂C₆H₅)CONHCH(NHC₆H₅)CO₂CH₃)]

[Cr(CO)3(C₆H₅NHCH(CO₂CH₃)NHCOC₆H₅)]

[η(6)-(N-benzylideneaniline)](tricarbonyl)chromium