6-Chlorothiochroman-4-one 1,1-dioxide

Base Information

• Chemical Name: 6-Chlorothiochroman-4-one 1,1-dioxide
• CAS No.: 90396-06-8
• Molecular Formula: C9H7 Cl O3 S
• Molecular Weight: 230.672
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID00372294
• Wikidata: Q82159924
• Mol file: 90396-06-8.mol

Synonyms:90396-06-8;6-Chlorothiochroman-4-one 1,1-dioxide;6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one;6-Chloro-1-Benzothiopyran-4-One 1,1-Dioxide;6-chloro-3,4-dihydro-2H-1lambda6-benzothiopyran-1,1,4-trione;C9H7ClO3S;Maybridge1_007519;SCHEMBL1939074;6-chloro-2,3-dihydro-4H-thiochromen-4-one 1,1-dioxide;HMS562N17;DTXSID00372294;CHEBI:194700;ZFZPMYLZPMMUQA-UHFFFAOYSA-N;6-chloro-3,4-dihydro-2H-1??-benzothiopyran-1,1,4-trione;6-CHLORO-2,3-DIHYDRO-4H-THIOCHROMEN-4-ONE-1,1-DIOXIDE;MFCD00052999;6-Chlorothiochroman-4-one1,1-dioxide;AKOS001203353;CCG-245461;AS-69460;CS-0063933;FT-0621019;EN300-23499;D73315;6-chloro-1,1-dioxo-1lambda6-thiochroman-4-one;6-Chloro-2,3-dihydro-1-benzothiopyran-1,1,4-trione;Z150864404;6-chloro-1,2,3,4-tetrahydro-1lambda6-benzothiine-1,1,4-trione, AldrichCPR

Chemical Property of 6-Chlorothiochroman-4-one 1,1-dioxide

Chemical Property:

• Vapor Pressure: 6.4E-09mmHg at 25°C
• Melting Point: 148-150
• Boiling Point: 467.6°Cat760mmHg
• Flash Point: 236.6°C
• PSA: 59.59000
• Density: 1.524g/cm³
• LogP: 2.78090
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 229.9804429
• Heavy Atom Count: 14
• Complexity: 344

Purity/Quality:

97% ^*data from raw suppliers

6-Chloro-1-benzothiopyran-4-one1,1-dioxide ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CS(=O)(=O)C2=C(C1=O)C=C(C=C2)Cl

Technology Process of 6-Chlorothiochroman-4-one 1,1-dioxide

There total 3 articles about 6-Chlorothiochroman-4-one 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: 61.0%

6-chlorothiochroman-4-one (13735-12-1) → 6-chlorothiochroman-4-one 1,1-dioxide (90396-06-8)

Guidance literature:

With dihydrogen peroxide; acetic acid; In water; for 2h; Reflux;

DOI:10.1021/ml200299g

Reference yield: 50.0%

3-(4-chlorophenylsulfonyl)propanoyl chloride (932047-87-5) → 6-chlorothiochroman-4-one 1,1-dioxide (90396-06-8) + p-chlorophenylsulfonylpropionic acid (90396-00-2)

Guidance literature:

aluminium trichloride; sulfuric acid; In carbon disulfide; at 25 - 90 ℃; for 4h;

Reference yield:

3-<4-Chlor-phenylmercapto>-propionsaeure-chlorid (67141-35-9) → 6-chlorothiochroman-4-one 1,1-dioxide (90396-06-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 85 percent / AlCl₃ / CS₂ / 3 h / Ambient temperature

2: H₂O₂ / acetic acid

With dihydrogen peroxide; aluminium trichloride; In carbon disulfide; acetic acid;

upstream raw materials:

6-chlorothiochroman-4-one

3-(4-chlorophenylsulfonyl)propanoyl chloride

3-<4-Chlor-phenylmercapto>-propionsaeure-chlorid

Downstream raw materials:

6-{4-[2-((R)-2-methylpyrrolidin-1-yl)ethyl]phenyl}-1,1-dioxo-λ⁶-thiochroman-4-one