Bromochloroacetic acid

Base Information

• Chemical Name: Bromochloroacetic acid
• CAS No.: 5589-96-8
• Molecular Formula: C2H2 Br Cl O2
• Molecular Weight: 173.394
• Hs Code.: 2915400090
• European Community (EC) Number: 274-001-1,269-409-1,627-754-9
• UNII: AL8MZ37Y51
• DSSTox Substance ID: DTXSID4024642
• Nikkaji Number: J657.714H
• Wikidata: Q27133122
• Metabolomics Workbench ID: 1832
• ChEMBL ID: CHEMBL504842
• Mol file: 5589-96-8.mol

Synonyms:bromochloroacetate;bromochloroacetic acid

Chemical Property of Bromochloroacetic acid

Chemical Property:

• Appearance/Colour: COLORLESS TO YELLOW LIQUID OR SOLID
• Vapor Pressure: 0.0301mmHg at 25°C
• Melting Point: 27.5 °C(lit.)
• Refractive Index: n20/D 1.51(lit.)
• Boiling Point: 214.8 °C at 760 mmHg
• PKA: 1.39±0.10(Predicted)
• Flash Point: 83.7 °C
• PSA: 37.30000
• Density: 2.137 g/cm³
• LogP: 1.03080
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 171.89267
• Heavy Atom Count: 6
• Complexity: 64.6

Purity/Quality:

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

Branched Chain Amino Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C,Xi,F
• Statements: 34-40-36/37/38-38-11
• Safety Statements: 26-27-36/37/39-45-36-16-24-9

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: UVCB,Other Classes -> Organic Acids
• Canonical SMILES: C(C(=O)O)(Cl)Br
• Recent ClinicalTrials: Nutritional Assesment in Patients With Cirrhosis

Technology Process of Bromochloroacetic acid

There total 3 articles about Bromochloroacetic 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:

→ dichloro-acetic acid (79-43-6) + dibromoacetic acid (631-64-1) + bromochloroacetic acid (5589-96-8) + trichloroacetic acid (76-03-9)

Guidance literature:

With bromine; chlorine; In phosphate buffer; at 25 ℃; for 24h; pH=7.0; Further byproducts given; Formation of xenobiotics;

DOI:10.1016/S0045-6535(00)00210-1

Reference yield:

chloroacetic acid (79-11-8) → dibromoacetic acid (631-64-1) + bromochloroacetic acid (5589-96-8)

Guidance literature:

With bromine; at 160 ℃;

Reference yield:

organic compounds from water of local treatment plant, Taipei County, Taiwan → dichloro-acetic acid (79-43-6) + dibromoacetic acid (631-64-1) + bromochloroacetic acid (5589-96-8) + trichloroacetic acid (76-03-9)

Guidance literature:

With bromine; chlorine; In phosphate buffer; at 25 ℃; for 24h; pH=7.0; Further Variations:; Reagents; Product distribution; Kinetics; Formation of xenobiotics;

DOI:10.1016/S0045-6535(00)00210-1

upstream raw materials:

chloroacetic acid

Downstream raw materials:

2-bromophenylacetic acid

chloroacetic acid

Refernces