Ethyl 2-(chlorosulfonyl)benzoate

Base Information

• Chemical Name: Ethyl 2-(chlorosulfonyl)benzoate
• CAS No.: 103008-54-4
• Molecular Formula: C9H9 Cl O4 S
• Molecular Weight: 248.68336
• European Community (EC) Number: 830-885-6
• Nikkaji Number: J1.445.977D
• Mol file: 103008-54-4.mol

Synonyms:ETHYL 2-(CHLOROSULFONYL)BENZOATE;103008-54-4;Ethyl 2-chlorosulfonylbenzoate;Benzoic acid, 2-(chlorosulfonyl)-, ethyl ester (9CI);SCHEMBL2458287;YYVLJSYHJIQREA-UHFFFAOYSA-N;2-carboethoxybenzenesulfonyl chloride;AKOS000126093;ETHYL2-(CHLOROSULFONYL)BENZOATE;2-(Chlorosulfonyl)benzoic acid ethyl ester;CS-0216186;EN300-35954

Chemical Property of Ethyl 2-(chlorosulfonyl)benzoate

Chemical Property:

• Boiling Point: 356.6±25.0 °C(Predicted)
• PSA: 68.82000
• Density: 1.377±0.06 g/cm3(Predicted)
• LogP: 2.87160
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 247.9910076
• Heavy Atom Count: 15
• Complexity: 320

Purity/Quality:

99% ^*data from raw suppliers

Ethyl2-(Chlorosulfonyl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=CC=C1S(=O)(=O)Cl

Technology Process of Ethyl 2-(chlorosulfonyl)benzoate

There total 2 articles about Ethyl 2-(chlorosulfonyl)benzoate 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: 100.0%

ammonium 2-(ethoxycarbonyl)benzenesulfonate → ethyl 2–(chlorosulfonyl)benzoate (103008-54-4)

Guidance literature:

With thionyl chloride; In N,N-dimethyl-formamide; Inert atmosphere; Reflux;

DOI:10.1002/anie.201806296

Reference yield:

2-sulfobenzoic acid cyclic anhydride (81-08-3) → ethyl 2–(chlorosulfonyl)benzoate (103008-54-4)

Guidance literature:

Multi-step reaction with 2 steps

1: ammonia / methanol / 2 h

2: thionyl chloride / N,N-dimethyl-formamide / Inert atmosphere; Reflux

With thionyl chloride; ammonia; In methanol; N,N-dimethyl-formamide;

DOI:10.1002/anie.201806296

Reference yield: 59.0%

ethyl 2–(chlorosulfonyl)benzoate (103008-54-4) → ethyl 2-<(N-hydroxyamino)sulfonyl>benzoate (164078-41-5)

Guidance literature:

With hydroxylamine hydrochloride; sodium hydrogencarbonate; In tetrahydrofuran; at -10 - 20 ℃;

DOI:10.1002/anie.201806296

upstream raw materials:

2-sulfobenzoic acid cyclic anhydride

Downstream raw materials:

ethyl 2-<sulfonyl>benzoate

ethyl 2-<(N-hydroxyamino)sulfonyl>benzoate

2-(4-benzyl-piperidine-1-sulfonyl)-benzoic acid ethyl ester

2-[4-(4-trifluoromethyl-phenoxy)-piperidine-1-sulfonyl]-benzoic acid ethyl ester