3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride

Base Information

• Chemical Name: 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride
• CAS No.: 321309-38-0
• Molecular Formula: C9H9 Cl O4 S
• Molecular Weight: 248.68
• Hs Code.: 2932999099
• European Community (EC) Number: 831-015-8
• DSSTox Substance ID: DTXSID80380034
• Wikidata: Q82170054
• Mol file: 321309-38-0.mol

Synonyms:3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride;321309-38-0;3,4-Dihydro-2H-benzo[b][1,4]dioxepine-7-sulfonyl chloride;MFCD02681959;SCHEMBL1020435;DTXSID80380034;ADAGPISZFDLGCR-UHFFFAOYSA-N;WMA30938;BBL025713;STL371921;AKOS000112504;VS-08060;FT-0614314;EN300-10250;J-511171;3,4-Dihydro-2H-1,5-benzodioxepine-7-sulfonylchloride;Z57000536;3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonyl chloride;F1967-1617;3,4-Dihydro-2H-benzo[b][1,4]dioxepine-7-sulfonylchloride;3,4-Dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride, AldrichCPR

Chemical Property of 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride

Chemical Property:

• Vapor Pressure: 5.54E-05mmHg at 25°C
• Boiling Point: 357.7°Cat760mmHg
• Flash Point: 170.1°C
• PSA: 60.98000
• Density: 1.439g/cm³
• LogP: 2.85620
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 247.9910076
• Heavy Atom Count: 15
• Complexity: 311

Purity/Quality:

98%min ^*data from raw suppliers

3,4-Dihydro-2H-1,5-benzodioxepine-7-sulfonylChloride ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C,Xi
• Statements: 34-36
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COC2=C(C=C(C=C2)S(=O)(=O)Cl)OC1

Technology Process of 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride

There total 1 articles about 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride 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: 18.0%

3,4-dihydro-2H-benzo[b][1,4]dioxepine (7216-18-4) → 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride (321309-38-0)

Guidance literature:

With chlorosulfonic acid; at 0 ℃; for 0.5h;

Reference yield: 77.0%

(R)-1-(1-benzothiophen-2-yl)-1-(2-chlorophenyl)methanamine hydrochloride (1402598-96-2) + 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride (321309-38-0) → N-((R)-1-Benzothiophen-2-yl(2-chlorophenyl)methyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

Guidance literature:

(R)-1-(1-benzothiophen-2-yl)-1-(2-chlorophenyl)methanamine hydrochloride; 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride; With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 23 ℃; for 2h;

With dmap; In dichloromethane; at 23 ℃; for 27.5h;

DOI:10.1021/acs.jmedchem.5b01367

Reference yield: 54.0%

4-bromo-2-aminobenzoic acid piperidine amide (791098-10-7) + 3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl chloride (321309-38-0) → 3,4-dihydro-2H-benzo[b][1,4]dioxepine-7-sulfonic acid [5-bromo-2-(piperidine-1-carbonyl)-phenyl]-amide

Guidance literature:

With pyridine; In dichloromethane;

DOI:10.1016/j.bmcl.2007.09.087

upstream raw materials:

3,4-dihydro-2H-benzo[b][1,4]dioxepine

Downstream raw materials:

N-{2-[{[3,4-bis(methyloxy)phenyl]sulfonyl}(methyl)amino]ethyl}-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide

1-(2,6-difluorophenylsulfonyl)-4-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-ylsulfonyl)piperazine

N-((R)-(2-chlorophenyl)(7-(4-(2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl)-2-pyridinyl)-1-benzothiophen-2-yl)methyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-((R)-(2-chlorophenyl)(7-(4-((1R)-2,2,2-trifluoro-1-hydroxy-1-methylethyl)-2-pyridinyl)-1-benzothiophen-2-yl)methyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

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