4-(2-Bromoethyl)benzenesulfonic Acid

Base Information

• Chemical Name: 4-(2-Bromoethyl)benzenesulfonic Acid
• CAS No.: 54322-31-5
• Molecular Formula: C8H9 Br O3 S
• Molecular Weight: 265.128
• Hs Code.: 2904909090
• European Community (EC) Number: 259-094-9
• DSSTox Substance ID: DTXSID0068945
• Nikkaji Number: J30.604E
• Wikidata: Q81995718
• Mol file: 54322-31-5.mol

Synonyms:4-(2-Bromoethyl)benzenesulfonic Acid;54322-31-5;Benzenesulfonic acid, 4-(2-bromoethyl)-;EINECS 259-094-9;p-(2-Bromoethyl)benzenesulphonic acid;Benzenesulfonic acid, p-(2-bromoethyl)-;C8H9BrO3S;4-(2-Bromoethyl)benzenesulfonicAcid;SCHEMBL314445;C8-H9-Br-O3-S;DTXSID0068945;p-beta-bromoethylbenzenesulfonic acid;MFCD01861279;AKOS025295446;BS-44040;2-(Piperidin-1-ylsulfonyl)phenylboronicacid;B2006;CS-0327026;FT-0640239;T71040;A870490

Chemical Property of 4-(2-Bromoethyl)benzenesulfonic Acid

Chemical Property:

• Melting Point: 86 °C
• PSA: 62.75000
• Density: 1.675g/cm³
• LogP: 2.95150
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 263.94558
• Heavy Atom Count: 13
• Complexity: 237

Purity/Quality:

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

4-(2-Bromoethyl)benzenesulfonic Acid >97.0%(T) ^*data from reagent suppliers

Safty Information:

• Statements: 34
• Safety Statements: 36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CCBr)S(=O)(=O)O

Technology Process of 4-(2-Bromoethyl)benzenesulfonic Acid

There total 1 articles about 4-(2-Bromoethyl)benzenesulfonic 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:

1-phenyl-2-bromoethane (103-63-9) → p-(β-bromoethyl)benzenulfonic acid (54322-31-5)

Guidance literature:

With chlorosulfonic acid; fuming sulphuric acid; In acetonitrile; at 25 - 120 ℃;

Reference yield: 96.0%

p-(β-bromoethyl)benzenulfonic acid (54322-31-5) + orthoformic acid triethyl ester (122-51-0) → ethyl p-(2-bromoethyl)benzenesulfonate

Guidance literature:

at 65 ℃; for 3h; Inert atmosphere;

Reference yield: 69.0%

p-(β-bromoethyl)benzenulfonic acid (54322-31-5) → 4-(2'-bromoethyl)-1-iodobenzene (89978-45-0)

Guidance literature:

p-(β-bromoethyl)benzenulfonic acid; With 2-Iodobenzoic acid; 3-chloro-benzenecarboperoxoic acid; In acetonitrile; at 20 ℃;

With iodine; In acetonitrile; for 8h; Darkness; Reflux;

DOI:10.1016/j.tetlet.2010.09.034

upstream raw materials:

1-phenyl-2-bromoethane

Downstream raw materials:

4-(2'-bromoethyl)-1-iodobenzene

PSB-0777

4-(2-(6-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-2-ylsulfonyl)ethyl)benzenesulfonic acid

sodium 4-styrenesulfonate

Refernces