bis(3,5-dimethylphenyl)-[(1S,4R)-3-(4-diphenylphosphanyl-2,5-dimethylthiophen-3-yl)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]phosphane

Base Information

• Chemical Name: bis(3,5-dimethylphenyl)-[(1S,4R)-3-(4-diphenylphosphanyl-2,5-dimethylthiophen-3-yl)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]phosphane
• CAS No.: 868851-48-3
• Molecular Formula: C₄₄H₄₈P₂S
• Molecular Weight: 670.879
• DSSTox Substance ID: DTXSID00468045
• Wikidata: Q82295140
• Mol file: 868851-48-3.mol

Synonyms:868851-48-3;bis(3,5-dimethylphenyl)-[(1S,4R)-3-(4-diphenylphosphanyl-2,5-dimethylthiophen-3-yl)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]phosphane;(R)-CatASiumT2;(R)-CatASium T2;DTXSID00468045;(+)-{(1S,4R)-3-[4-(Diphenylphosphino)-2,5-dimethyl-3-thienyl]-4,;AKOS025394880;BP-12245;Bis(3,5-dimethylphenyl){(1S,4R)-3-[4-(diphenylphosphanyl)-2,5-dimethylthiophen-3-yl]-4,7,7-trimethylbicyclo[2.2.1]hept-2-en-2-yl}phosphane

Chemical Property of bis(3,5-dimethylphenyl)-[(1S,4R)-3-(4-diphenylphosphanyl-2,5-dimethylthiophen-3-yl)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]phosphane

Chemical Property:

• PSA: 55.42000
• LogP: 10.65680
• XLogP3: 11.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 670.29519670
• Heavy Atom Count: 47
• Complexity: 1050

Purity/Quality:

(1R,4S)-3-[BIS(3,5-DIMETHYLPHENYL)PHOSPHINO]-2-(4-DIPHENYLPHOSPHINO-2,5-DIMETHYL-3-THIENYL)-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPT-2-ENE 99.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)P(C2=CC(=CC(=C2)C)C)C3=C(C4(CCC3C4(C)C)C)C5=C(SC(=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C)C)C
• Isomeric SMILES: CC1=CC(=CC(=C1)P(C2=CC(=CC(=C2)C)C)C3=C([C@@]4(CC[C@H]3C4(C)C)C)C5=C(SC(=C5P(C6=CC=CC=C6)C7=CC=CC=C7)C)C)C

Technology Process of bis(3,5-dimethylphenyl)-[(1S,4R)-3-(4-diphenylphosphanyl-2,5-dimethylthiophen-3-yl)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]phosphane

There total 7 articles about bis(3,5-dimethylphenyl)-[(1S,4R)-3-(4-diphenylphosphanyl-2,5-dimethylthiophen-3-yl)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]phosphane 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: 72.0%

bis-(3,5-dimethylphenyl)chlorophosphine (74289-57-9) → (1R)-3-di-(3,5-dimethylphenyl)phosphino-(4-diphenylphosphino-2,5-dimethylthienyl-3)-1,7,7-trimethylbicyclo[2.2.1]heptene-2 (1272755-16-4,868851-48-3)

Guidance literature:

(1R)-3-bromo-(4-diphenylphosphino-2,5-dimethylthienyl-3)-1,7,7-trimethylbicyclo[2.2.1]heptene-2; With tert.-butyl lithium; In tetrahydrofuran; pentane; at -90 ℃; for 0.5h;

bis-(3,5-dimethylphenyl)chlorophosphine; In tetrahydrofuran; pentane; at -90 - 20 ℃;

Reference yield: 72.0%

(1R)-3-bromo-(4-diphenylphosphino-2,5-dimethylthienyl-3)-1,7,7-trimethylbicyclo[2.2.1]heptene-2 (868851-46-1) + bis-(3,5-dimethylphenyl)chlorophosphine (74289-57-9) → (1R)-3-di-(3,5-dimethylphenyl)phosphino-(4-diphenylphosphino-2,5-dimethylthienyl-3)-1,7,7-trimethylbicyclo[2.2.1]heptene-2 (1272755-16-4,868851-48-3)

Guidance literature:

(1R)-3-bromo-(4-diphenylphosphino-2,5-dimethylthienyl-3)-1,7,7-trimethylbicyclo[2.2.1]heptene-2; With tert.-butyl lithium; In tetrahydrofuran; at -90 ℃;

bis-(3,5-dimethylphenyl)chlorophosphine; In tetrahydrofuran;

DOI:10.1016/j.tetlet.2005.08.103

Reference yield:

3-bromo-2,5-dimethylthienyl-4-magnesium bromide (869650-08-8) → (1R)-3-di-(3,5-dimethylphenyl)phosphino-(4-diphenylphosphino-2,5-dimethylthienyl-3)-1,7,7-trimethylbicyclo[2.2.1]heptene-2 (1272755-16-4,868851-48-3)

Guidance literature:

Multi-step reaction with 3 steps

1.1: 78 percent / Pd(PPh₃)2Cl₂ / tetrahydrofuran / 50 °C

2.1: n-BuLi / tetrahydrofuran

2.2: 74 percent / tetrahydrofuran

3.1: t-BuLi / tetrahydrofuran / -90 °C

3.2: 72 percent / tetrahydrofuran

With bis-triphenylphosphine-palladium(II) chloride; n-butyllithium; tert.-butyl lithium; In tetrahydrofuran;

DOI:10.1016/j.tetlet.2005.08.103

upstream raw materials:

(1R)-3-bromo-(4-diphenylphosphino-2,5-dimethylthienyl-3)-1,7,7-trimethylbicyclo[2.2.1]heptene-2

bis-(3,5-dimethylphenyl)chlorophosphine

3-bromo-2,5-dimethylthienyl-4-magnesium bromide

(1R)-3-bromo-2-bornen-2-yl trifluoromethanesulfonate

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