4,4'-Dicyanobenzophenone

Base Information

• Chemical Name: 4,4'-Dicyanobenzophenone
• CAS No.: 32446-66-5
• Molecular Formula: C15H8N2O
• Molecular Weight: 232.241
• Hs Code.: 2926909090
• UNII: LDF6VS0MD5
• DSSTox Substance ID: DTXSID50443120
• Nikkaji Number: J584.598J
• Wikidata: Q72468570
• Mol file: 32446-66-5.mol

Synonyms:4,4'-Dicyanobenzophenone;32446-66-5;4-(4-cyanobenzoyl)benzonitrile;Benzonitrile, 4,4'-carbonylbis-;p,p'-Dicyanobenzophenone;LDF6VS0MD5;Benzonitrile, 4,4'-carbonyldi-;MFCD07367965;4,4'-CARBONYLDIBENZONITRILE;UNII-LDF6VS0MD5;4,4'-dicyano-benzophenone;4,4/'-Dicyanobenzophenone;SCHEMBL3433075;DTXSID50443120;UKOXPTLWNQHMJV-UHFFFAOYSA-N;CGP-44646;AKOS005216818;AB31511;AC-14356;DS-14355;SY256615;CS-0157592;FT-0666651;A913905;4,4 inverted exclamation mark -Carbonyldibenzonitrile;4,4'-Carbonyldibenzonitrile (4,4'-Dicyanobenzophenone)

Chemical Property of 4,4'-Dicyanobenzophenone

Chemical Property:

• Melting Point: 162 °C
• Boiling Point: 457.782 °C at 760 mmHg
• Flash Point: 230.658 °C
• PSA: 64.65000
• Density: 1.267 g/cm³
• LogP: 2.66096
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 232.063662883
• Heavy Atom Count: 18
• Complexity: 357

Purity/Quality:

97% ^*data from raw suppliers

4,4''-Dicyanobenzophenone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C#N)C(=O)C2=CC=C(C=C2)C#N
• Uses: Letrozole intermediate.

Technology Process of 4,4'-Dicyanobenzophenone

There total 22 articles about 4,4'-Dicyanobenzophenone 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: 96.3%

4-bromobenzenecarbonitrile (623-00-7) + 2-(4-cyanophenyl)-2-oxoacetic acid (76590-50-6) → 4,4'-dicyanobenzophenone (32446-66-5)

Guidance literature:

With pyridine; potassium dihydrogenphosphate; palladium diacetate; copper(II) bis(trifluoromethanesulfonate); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In N,N-dimethyl acetamide; at 120 ℃; for 12h; Solvent; Reagent/catalyst; Temperature;

Reference yield: 93.0%

(4-cyanophenyl)zinc(II) iodide (220213-92-3) + carbon monoxide (201230-82-2) → 4,4'-dicyanobenzophenone (32446-66-5)

Guidance literature:

carbon monoxide; With 1,1'-bis-(diphenylphosphino)ferrocene; chloro(1,5-cyclooctadiene)rhodium(I) dimer; In tetrahydrofuran; at 20 ℃; for 0.166667h; under 760.051 Torr;

(4-cyanophenyl)zinc(II) iodide; With ethylene dibromide; In tetrahydrofuran; at 60 ℃; for 3h;

DOI:10.1021/jo1025173

Reference yield: 88.0%

4-iodobenzonitrile (3058-39-7) → 4,4'-dicyanobenzophenone (32446-66-5)

Guidance literature:

With 2,3-dimethylnaphthalene; In acetonitrile; for 0.00277778h; microwave irradiation;

DOI:10.1021/ol036091x

upstream raw materials:

S-(2-pyridinyl) 4-cyanobenzenecarbothioate

C₃₅H₂₄N₄

bis(4-bromophenyl)methanone

copper(I) cyanide

Downstream raw materials:

4,4'-Methanol-bisbenzonitrile

4-[2,2-bis(4-cyanophenyl)ethenyl]bromobenzene

4-[(4-cyanophenyl)(diazo)methyl]benzonitrile