3,3,3-Tris(4-chlorophenyl)propionic acid

Base Information

• Chemical Name: 3,3,3-Tris(4-chlorophenyl)propionic acid
• CAS No.: 2168-06-1
• Molecular Formula: C21H15Cl3O2
• Molecular Weight: 405.708
• Hs Code.: 2916399090
• European Community (EC) Number: 218-509-3
• UNII: LD3SB44ZHS
• DSSTox Substance ID: DTXSID30176065
• Nikkaji Number: J236.457C
• Wikidata: Q72515022
• ChEMBL ID: CHEMBL201593
• Mol file: 2168-06-1.mol

Synonyms:3,3,3-Tris(4-chlorophenyl)propionic acid;2168-06-1;3,3,3-Tris(4-chlorophenyl)propanoic acid;3,3,3-Tris(p-chlorophenyl)propionic acid;MFCD00010264;LD3SB44ZHS;CHEMBL201593;3,3,3-tris-(4-Chlorophenyl)propionic acid;Benzenepropanoic acid, 4-chloro-.beta.,.beta.-bis(4-chlorophenyl)-;C21H15Cl3O2;UNII-LD3SB44ZHS;D0E1HP;3,3,3-TRIS(4-CHLOROPHENYL)PROPIONIS ACID;SCHEMBL503944;LHIVWYJOCNGZRI-UHFFFAOYSA-;DTXSID30176065;CAA16806;EINECS 218-509-3;BDBM50180756;AKOS015889889;AC-5736;CS-W009709;3,3,3-Tris(4-chlorophenyl)propionicacid;DS-10503;3,3,3,-Tris(4-Chlorophenyl)propionic acid;3,3,3-tris-(4-Chlorophenyl)propionis acid;FT-0634083;FT-0654013;3,3,3-Tris(4-chlorophenyl)propanoic acid #;D95932;3,3,3-Tris(4-chlorophenyl)propionic acid, 97%;A815604;W-107531;4-CHLORO-.BETA.,.BETA.-BIS(4-CHLOROPHENYL)BENZENEPROPANOIC ACID

Chemical Property of 3,3,3-Tris(4-chlorophenyl)propionic acid

Chemical Property:

• Appearance/Colour: White crystallized powder
• Vapor Pressure: 4.74E-11mmHg at 25°C
• Melting Point: 190-193 °C(lit.)
• Refractive Index: 1.627
• Boiling Point: 505.8 °C at 760 mmHg
• Flash Point: 259.7 °C
• PSA: 37.30000
• Density: 1.369 g/cm³
• LogP: 6.45590
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 6.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 404.013763
• Heavy Atom Count: 26
• Complexity: 405

Purity/Quality:

98%,99%, ^*data from raw suppliers

3,3,3-Tris(4-chlorophenyl)propionic acid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(CC(=O)O)(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)Cl
• Uses: 3,3,3-Tris(4-chlorophenyl)propionic acid was used as a potent inhibitor for Yersinia PTP(protein-tyrosine phosphatase) YopH.

Technology Process of 3,3,3-Tris(4-chlorophenyl)propionic acid

There total 1 articles about 3,3,3-Tris(4-chlorophenyl)propionic acid 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:

→ 3,3,3-Tris(4-chlorophenyl)-propionic acid (2168-06-1)

Guidance literature:

entspr. Carbinol, Ac2O;

Reference yield: 90.0%

3,3,3-Tris(4-chlorophenyl)-propionic acid (2168-06-1) → 3,3,3-tris(4-chlorophenyl)propanoyl chloride (2172-49-8)

Guidance literature:

With oxalyl dichloride; In toluene; at 20 ℃; for 24h;

DOI:10.1021/ol0344927

Reference yield: 90.0%

4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + 3,3,3-Tris(4-chlorophenyl)-propionic acid (2168-06-1) → C27H18Cl3NO4

Guidance literature:

With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In tetrahydrofuran; chloroform; at 20 ℃; for 24h;

DOI:10.1021/jacs.8b03394

Downstream raw materials:

3,3,3-tris(4-chlorophenyl)propanoyl chloride

[3,3,3-tris-(4-chloro-phenyl)-propionylamino]-acetic acid methyl ester

N-((tris(4-chlorophenyl)propionyl)glycyl)glycine ethyl ester

(2-{2-[3,3,3-tris-(4-chloro-phenyl)-propionylamino]-acetylamino}-acetylamino)-acetic acid