3-Chloro-3H-2,1-benzoxathiole-1,1-dioxide

Base Information

• Chemical Name: 3-Chloro-3H-2,1-benzoxathiole-1,1-dioxide
• CAS No.: 25595-59-9
• Molecular Formula: C7H5 Cl O3 S
• Molecular Weight: 204.634
• Hs Code.: 2934991000
• European Community (EC) Number: 247-122-2
• NSC Number: 111931
• DSSTox Substance ID: DTXSID501217514
• Nikkaji Number: J236.476J
• Mol file: 25595-59-9.mol

Synonyms:25595-59-9;3-CHLORO-3H-2,1-BENZOXATHIOLE-1,1-DIOXIDE;alpha-Chloro-alpha,2-toluenesultone;3-chloro-3H-2,1lambda6-benzoxathiole 1,1-dioxide;EINECS 247-122-2;NSC111931;C7-H5-Cl-O3-S;SCHEMBL10231783;DTXSID501217514;AKOS015889303;NSC 111931;NSC-111931;FT-0615460;3-Chloro-3H-2,1-benzoxathiole 1,1-dioxide;3-Chlorobenzisoxathiole-1,1-dioxide(g-sultone);3-Chloro-3H-2,1-benzoxathiole 1,1-dioxide #;3H-2,1-Benzoxathiole, 3-chloro-, 1,1-dioxide;A817923;alpha-Chloro-alpha-hydroxy-o-toluene sulfonic acid gamma-sultone;.alpha.-Chloro-.alpha.-hydroxy-ortho-toluene- sulfonic acid .gamma.-sultone

Chemical Property of 3-Chloro-3H-2,1-benzoxathiole-1,1-dioxide

Chemical Property:

• Vapor Pressure: 0.00106mmHg at 25°C
• Melting Point: 114-116 °C(lit.)
• Boiling Point: 311°Cat760mmHg
• Flash Point: 141.9°C
• PSA: 51.75000
• Density: 1.62g/cm³
• LogP: 2.72370
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 203.9647929
• Heavy Atom Count: 12
• Complexity: 269

Purity/Quality:

98%min ^*data from raw suppliers

ALPHA-CHLORO-ALPHA-HYDROXY-2-TOLUENE- SULFONIC ACID GAMMA-SULTONE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(OS2(=O)=O)Cl

Technology Process of 3-Chloro-3H-2,1-benzoxathiole-1,1-dioxide

There total 3 articles about 3-Chloro-3H-2,1-benzoxathiole-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:

sodium 2-formylbenzenesulfonate (1008-72-6) → 3-chloro benzisoxathiole-1,1-dioxide (25595-59-9) + 2-dichloromethylbenzenesulphonyl chloride (32102-06-0) + 2-formylbenzene-1-sulfonyl chloride (21639-41-8)

Guidance literature:

With thionyl chloride; In N,N-dimethyl-formamide; for 0.05h; Heating;

DOI:10.1039/c39870000654

Reference yield:

sodium 2-formylbenzenesulfonate (1008-72-6) → 3-chloro benzisoxathiole-1,1-dioxide (25595-59-9)

Guidance literature:

With phosphorus pentachloride; trichlorophosphate; at 120 ℃; for 1h;

DOI:10.1039/c8ob00768c

Reference yield:

→ 3-chloro benzisoxathiole-1,1-dioxide (25595-59-9)

Guidance literature:

With phosphorus pentachloride; trichlorophosphate; at 120 ℃;

upstream raw materials:

sodium 2-formylbenzenesulfonate

Refernces

• 1、 Shashidhar, M. S.,Bhatt, M. Vivekananda. "2-Formylbenzenesulphonyl Chloride as a Reagent for the Protection of Phenols". . p. 654 - 656. Retrieved 2007/10/02.