3H-2,1-Benzoxathiol-3-one, 4,5,6,7-tetrabromo-, 1,1-dioxide

Base Information

• Chemical Name: 3H-2,1-Benzoxathiol-3-one, 4,5,6,7-tetrabromo-, 1,1-dioxide
• CAS No.: 68460-01-5
• Molecular Formula: C7Br4O4S
• Molecular Weight: 499.757
• European Community (EC) Number: 270-624-8
• DSSTox Substance ID: DTXSID9071557
• Nikkaji Number: J39.160C,J236.312G
• Wikidata: Q72504632
• Mol file: 68460-01-5.mol

Synonyms:68460-01-5;Tetrabromo-2-sulfobenzoic acid cyclic anhydride;3H-2,1-Benzoxathiol-3-one, 4,5,6,7-tetrabromo-, 1,1-dioxide;Tetrabromo-O-sulfobenzoic anhydride;4,5,6,7-Tetrabromo-3H-benzo[c][1,2]oxathiol-3-one 1,1-dioxide;4,5,6,7-Tetrabromo-3H-2,1-benzoxathiol-3-one 1,1-dioxide;EINECS 270-624-8;4,5,6,7-tetrabromo-1,1-dioxo-2,1lambda6-benzoxathiol-3-one;4,5,6,7-Tetrabromo-o-sulfobenzoic anhydride;C7Br4O4S;MFCD00009745;C7-Br4-O4-S;SCHEMBL6140712;DTXSID9071557;Tetrabromo-o-sulphobenzoic anhydride;AKOS015964184;AC-18349;BS-42316;T0048;D92289;A867040;tetrabromo-3H-2,1??-benzoxathiole-1,1,3-trione;W-104671;4,5,6,7-Tetrabromo-3H-2,1-benzoxathiol-3-one 1,1-dioxide #;4,5,6,7-Tetrabromo-3H-benzo[c][1,2]oxathiol-3-one1,1-dioxide

Chemical Property of 3H-2,1-Benzoxathiol-3-one, 4,5,6,7-tetrabromo-, 1,1-dioxide

Chemical Property:

• Appearance/Colour: beige to grey-brown crystalline powder
• Vapor Pressure: 2.08E-11mmHg at 25°C
• Melting Point: 215-220 °C
• Refractive Index: 1.731
• Boiling Point: 532.2 °C at 760 mmHg
• Flash Point: 275.7 °C
• PSA: 68.82000
• Density: 2.817 g/cm³
• LogP: 4.67650
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 499.62098
• Heavy Atom Count: 16
• Complexity: 419

Purity/Quality:

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

Tetrabromo-o-sulfobenzoic Anhydride >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 45-36/37/39-26-28-27

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C12=C(C(=C(C(=C1Br)Br)Br)Br)S(=O)(=O)OC2=O

Technology Process of 3H-2,1-Benzoxathiol-3-one, 4,5,6,7-tetrabromo-, 1,1-dioxide

There total 2 articles about 3H-2,1-Benzoxathiol-3-one, 4,5,6,7-tetrabromo-, 1,1-dioxide 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:

2-sulfobenzoic acid (632-25-7) → 2,3,5-tribromo-6-sulfo-benzoic acid-anhydride + 2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride (68460-01-5)

Guidance literature:

With sulfuric acid; sulfur trioxide; Erhitzen der Reaktionsloesung mit Brom bis auf 170grad;

DOI:10.1021/ja01300a014

Reference yield:

→ 2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride (68460-01-5)

Guidance literature:

/BRN= 201935/;

DOI:10.1021/ja01375a044 DOI:10.1021/ja01300a014

Reference yield: 90.0%

2,3,4,5-tetrabromo-6-sulfo-benzoic acid-anhydride (68460-01-5) + sulphaacetamide (144-80-9) → 4-(2-carboxytetrabromophenylsulfonamido)-sulfacetamide

Guidance literature:

With toluene-4-sulfonic acid; triethylamine; In acetonitrile; for 2h; Heating;

upstream raw materials:

2-sulfobenzoic acid

Downstream raw materials:

C₁₃H₁₄Br₄N₂O₄S

C₂₃H₂₀Br₄N₂O₆S