Dibromoacetic acid

Base Information

• Chemical Name: Dibromoacetic acid
• CAS No.: 631-64-1
• Molecular Formula: C2H2 Br2 O2
• Molecular Weight: 217.845
• Hs Code.: 2915900090
• European Community (EC) Number: 211-165-5
• UNII: 7FUW62YY5L
• DSSTox Substance ID: DTXSID1023815
• Nikkaji Number: J531B
• Wikidata: Q18533477
• Metabolomics Workbench ID: 1762
• ChEMBL ID: CHEMBL449362
• Mol file: 631-64-1.mol

Synonyms:dibromoacetic acid

Chemical Property of Dibromoacetic acid

Chemical Property:

• Vapor Pressure: 0.0144mmHg at 25°C
• Melting Point: 32-38 °C(lit.)
• Refractive Index: 1.5220 (estimate)
• Boiling Point: 128-130 °C16 mm Hg(lit.)
• PKA: pK1:1.39 (25°C)
• Flash Point: >230 °F
• PSA: 37.30000
• Density: 2.382 g/mL at 25 °C(lit.)
• LogP: 1.18690
• Storage Temp.: 0-6°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 217.84011
• Heavy Atom Count: 6
• Complexity: 60.6

Purity/Quality:

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

Dibromoacetic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C,Xi,F
• Hazard Codes: C,Xi,F
• Statements: 20/21/22-34-40-36/37/38-38-11
• Safety Statements: 26-36/37/39-45-36-16-24-9

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Organic Acids
• Canonical SMILES: C(C(=O)O)(Br)Br
• Uses: Dibromoacetic acid (Br2CHCOOH, CAS Number 631-64-1) may be used as an analytical reference standard for the determination of the analyte in aqueous samples by various chromatographic techniques.

Technology Process of Dibromoacetic acid

There total 37 articles about Dibromoacetic 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: 100.0%

carbon dioxide (124-38-9,18923-20-1) + 1,1-dibromomethane (74-95-3) → dibromoacetic acid (631-64-1)

Guidance literature:

1,1-dibromomethane; With 2,2,6,6-tetramethylpiperidinylmagnesium chloride lithium chloride complex; In tetrahydrofuran; toluene; at -78 ℃; for 0.5h; Inert atmosphere;

carbon dioxide; In tetrahydrofuran; toluene; at -78 ℃; for 3h;

DOI:10.1002/adsc.201801614

Reference yield: 88.0%

1,1,2-tribromoethylene (598-16-3) → dibromoacetic acid (631-64-1) + 1,1,2,2-tetrabromoethene (79-28-7) + 1,1,1,2,2-pentabromoethane (75-95-6)

Guidance literature:

1,1,2-tribromoethylene; With oxygen; at 70 ℃; for 250h;

With water; at 20 ℃; for 12h; Further stages.;

DOI:10.1134/S1070427206110218

Reference yield:

cis+trans-dibromoethylene (540-49-8) + ozone (10028-15-6) → dibromoacetic acid (631-64-1) + dibromoacetaldehyde (3039-13-2) + 2-Bromoacetyl bromide (598-21-0)

Guidance literature:

bei der Oxydation;

upstream raw materials:

ethanol

1,1,2-tribromoethylene

dibromomalonic acid

acetic acid

Downstream raw materials:

ethyl dibromoacetate

acetic acid-(4-bromomethanesulfonyl-anilide)

dibromoacetyl chloride

bromoacetic acid

Refernces

• 1、 Hozalski, Raymond M.,Zhang, Li,Arnold, William A.. "Reduction of haloacetic acids by Fe0: Implications for treatment and fate". . p. 2258 - 2263. Retrieved 2001.
• 2、 Bayatyan,Bayatyan,Saakyan. "Liquid-phase oxidation of bromovinyl compounds with molecular oxygen". . p. 1849 - 1852. Retrieved 2008/02/08.
• 3、 Yoshioka, Tadao,Krauser, Joel A,Guengerich, F Peter. "Microsomal oxidation of tribromoethylene and reactions of tribromoethylene oxide.". . p. 1414 - 1420. Retrieved 2007/10/03.