4,4,4-Trichlorobutyric acid

Base Information

• Chemical Name: 4,4,4-Trichlorobutyric acid
• CAS No.: 2345-32-6
• Molecular Formula: C4H5 Cl3 O2
• Molecular Weight: 191.441
• Hs Code.: 2915900090
• European Community (EC) Number: 219-065-3
• DSSTox Substance ID: DTXSID90178000
• Nikkaji Number: J213.202H
• Wikidata: Q72510239
• Mol file: 2345-32-6.mol

Synonyms:4,4,4-Trichlorobutyric acid;2345-32-6;4,4,4-trichlorobutanoic acid;EINECS 219-065-3;TrichlorbuttersA currencyure;4,4,4-trichlorobutanoicacid;SCHEMBL1868226;DTXSID90178000;Butanoic acid, 4,4,4-trichloro-;AMY19885;CAA34532;MFCD00100736;AKOS006230204;SB85238;AS-60721;4,4,4-trichlorobutanoic acid, AldrichCPR;FT-0616962;D95675;A878235

Chemical Property of 4,4,4-Trichlorobutyric acid

Chemical Property:

• Vapor Pressure: 0.00145mmHg at 25°C
• Melting Point: 43-44°C
• Boiling Point: 274.8°Cat760mmHg
• PKA: 4.18±0.10(Predicted)
• Flash Point: 120°C
• PSA: 37.30000
• Density: 1.551g/cm³
• LogP: 2.22140
• Solubility.: Soluble in aqueous sodium carbonate.
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 189.935512
• Heavy Atom Count: 9
• Complexity: 107

Purity/Quality:

99% ^*data from raw suppliers

4,4,4-Trichlorobutyric acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 34-36
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CC(Cl)(Cl)Cl)C(=O)O
• Uses: Used as pharmaceutical intermediate.

Technology Process of 4,4,4-Trichlorobutyric acid

There total 8 articles about 4,4,4-Trichlorobutyric 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: 97.0%

4,4,4-trichloro-butyronitrile (19376-56-8) → ω,ω,ω-trichlorobutanoic acid (2345-32-6)

Guidance literature:

With hydrogenchloride;

Reference yield: 7.0%

tetrachloromethane (56-23-5) + acrylic acid (79-10-7) → ω,ω,ω-trichlorobutanoic acid (2345-32-6) + acide tetrachloro-2,4,4,4 butanoique (4387-77-3,66531-27-9,66531-29-1)

Guidance literature:

copper(I) chloride; In acetonitrile; at 115 ℃; for 24h;

DOI:10.1002/hlca.19800630722

Reference yield:

chloroform (67-66-3,8013-54-5) + acrylonitrile (107-13-1,25014-41-9) → ω,ω,ω-trichlorobutanoic acid (2345-32-6)

Guidance literature:

With sodium hydroxide;

DOI:10.1021/ja00814a033

upstream raw materials:

4,4,4-trichloro-butyronitrile

Methyl β-trichloromethylpropionate

chloroform

acrylonitrile

Downstream raw materials:

4,4,4-trichloro-butyronitrile

Methyl β-trichloromethylpropionate

Refernces

• 1、 Dehmlow, Eckehard V.,Wilkenloh, Juergen. "Catalyst Effects on Reactions of α,β-Unsaturated Ketones and Esters with Haloforms under Phase-Transfer Catalysis". . p. 582 - 588. Retrieved 2007/10/02.