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BENZOIC ACID, 4-[(CHLOROSULFONYL)METHYL]-, METHYL ESTER is a chemical compound derived from benzoic acid, featuring a 4-[(chlorosulfonyl)methyl] group and a methyl ester functional group. It is recognized for its unique chemical structure and properties, including antibacterial and antifungal characteristics, making it a versatile intermediate in the synthesis of pharmaceuticals, agricultural products, and other industrial applications.

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  • 130047-14-2 Structure
  • Basic information

    1. Product Name: BENZOIC ACID, 4-[(CHLOROSULFONYL)METHYL]-, METHYL ESTER
    2. Synonyms: Methyl 4-[(chlorosulfonyl)methyl]benzoate;BENZOIC ACID, 4-[(CHLOROSULFONYL)METHYL]-, METHYL ESTER;[4-(Methoxycarbonyl)phenyl]methanesulphonyl chloride;[4-(Methoxycarbonyl)phenyl]methanesulphonyl chloride 95%;Methyl 4-[(chlorosulphonyl)methyl]benzoate;Methyl 4-[(chlorosulphonyl)methyl]benzoate 95%;Methyl4-[(chlorosulphonyl)methyl]benzoate95%
    3. CAS NO:130047-14-2
    4. Molecular Formula: C9H9ClO4S
    5. Molecular Weight: 248.68
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 130047-14-2.mol
  • Chemical Properties

    1. Melting Point: 116 °C
    2. Boiling Point: 373.9 °C at 760 mmHg
    3. Flash Point: 179.9 °C
    4. Appearance: /
    5. Density: 1.412 g/cm3
    6. Vapor Pressure: 8.69E-06mmHg at 25°C
    7. Refractive Index: 1.55
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. CAS DataBase Reference: BENZOIC ACID, 4-[(CHLOROSULFONYL)METHYL]-, METHYL ESTER(CAS DataBase Reference)
    11. NIST Chemistry Reference: BENZOIC ACID, 4-[(CHLOROSULFONYL)METHYL]-, METHYL ESTER(130047-14-2)
    12. EPA Substance Registry System: BENZOIC ACID, 4-[(CHLOROSULFONYL)METHYL]-, METHYL ESTER(130047-14-2)
  • Safety Data

    1. Hazard Codes: C,Xn
    2. Statements: 22
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 130047-14-2(Hazardous Substances Data)

130047-14-2 Usage

Uses

Used in Pharmaceutical Industry:
BENZOIC ACID, 4-[(CHLOROSULFONYL)METHYL]-, METHYL ESTER serves as a crucial intermediate in the synthesis of various pharmaceutical compounds. Its unique chemical structure allows for the development of new drugs with potential therapeutic applications.
Used in Agricultural Products:
In the agricultural sector, this chemical compound is utilized in the production of various products, contributing to enhanced crop protection and yield improvement.
Used as a Preservative in Food Industry:
Leveraging its antibacterial and antifungal properties, BENZOIC ACID, 4-[(CHLOROSULFONYL)METHYL]-, METHYL ESTER is employed as a preservative in the food industry to extend the shelf life of products and maintain their quality.
Used in Cosmetics Industry:
This chemical compound also finds application in cosmetics, where it acts as a preservative to prevent microbial contamination and ensure product safety and longevity.
Used in Fragrance and Flavoring Production:
BENZOIC ACID, 4-[(CHLOROSULFONYL)METHYL]-, METHYL ESTER is an important ingredient in the creation of fragrances and flavorings, adding unique scents and tastes to various consumer products.
Used in Other Industrial Applications:
Due to its distinctive chemical properties, this compound holds potential for a range of industrial uses, including the development of new materials and chemical processes.

Check Digit Verification of cas no

The CAS Registry Mumber 130047-14-2 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,3,0,0,4 and 7 respectively; the second part has 2 digits, 1 and 4 respectively.
Calculate Digit Verification of CAS Registry Number 130047-14:
(8*1)+(7*3)+(6*0)+(5*0)+(4*4)+(3*7)+(2*1)+(1*4)=72
72 % 10 = 2
So 130047-14-2 is a valid CAS Registry Number.
InChI:InChI=1/C9H9ClO4S/c1-14-9(11)8-4-2-7(3-5-8)6-15(10,12)13/h2-5H,6H2,1H3

130047-14-2SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 20, 2017

Revision Date: Aug 20, 2017

1.Identification

1.1 GHS Product identifier

Product name methyl 4-(chlorosulfonylmethyl)benzoate

1.2 Other means of identification

Product number -
Other names 3-MeOOC-Bzls-Cl

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:130047-14-2 SDS

130047-14-2Relevant articles and documents

SULFONIMIDAMIDE COMPOUNDS AND COMPOSITIONS FOR TREATING CONDITIONS ASSOCIATED WITH NLRP ACTIVITY

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Page/Page column 467-468, (2020/08/13)

In one aspect, compounds of Formula AA, or a pharmaceutically acceptable salt thereof, are featured: (Formula AA) or a pharmaceutically acceptable salt thereof, wherein the variables shown in Formula A can be as defined anywhere herein.

Design, synthesis, and biological evaluation of dual targeting inhibitors of histone deacetylase 6/8 and bromodomain BRPF1

Erdmann, Frank,Günther, Stefan,Ghazy, Ehab,Hügle, Martin,Herp, Daniel,Jung, Manfred,Morales, Elizabeth R.,Robaa, Dina,Romier, Christophe,Schmidt, Matthias,Schmidtkunz, Karin,Sippl, Wolfgang,Zeyen, Patrik

supporting information, (2020/06/03)

Histone modifying proteins, specifically histone deacetylases (HDACs) and bromodomains, have emerged as novel promising targets for anticancer therapy. In the current work, based on available crystal structures and docking studies, we designed dual inhibitors of both HDAC6/8 and the bromodomain and PHD finger containing protein 1 (BRPF1). Biochemical and biophysical tests showed that compounds 23a,b and 37 are nanomolar inhibitors of both target proteins. Detailed structure-activity relationships were deduced for the synthesized inhibitors which were supported by extensive docking and molecular dynamics studies. Cellular testing in acute myeloid leukemia (AML) cells showed only a weak effect, most probably because of the poor permeability of the inhibitors. We also aimed to analyse the target engagement and the cellular activity of the novel inhibitors by determining the protein acetylation levels in cells by western blotting (tubulin vs histone acetylation), and by assessing their effects on various cancer cell lines.

Discovery and Characterization of XY101, a Potent, Selective, and Orally Bioavailable RORγInverse Agonist for Treatment of Castration-Resistant Prostate Cancer

Zhang, Yan,Wu, Xishan,Xue, Xiaoqian,Li, Chenchang,Wang, Junjian,Wang, Rui,Zhang, Cheng,Wang, Chao,Shi, Yudan,Zou, Lingjiao,Li, Qiu,Huang, Zenghong,Hao, Xiaojuan,Loomes, Kerry,Wu, Donghai,Chen, Hong-Wu,Xu, Jinxin,Xu, Yong

, p. 4716 - 4730 (2019/05/08)

We report the design, optimization, and biological evaluation of nuclear receptor RORγinverse agonists as therapeutic agents for prostate cancer treatment. The most potent compound 27 (designated as XY101) exhibited cellular activity with an IC50/su

Access to a wide range of sultams by cyclodialkylation of α-substituted methanesulfonanilides

Rassadin, Valentin A.,Grosheva, Daria S.,Arefeva, Irina A.,Tomashevskiy, Aleksandr A.,Sokolov, Victor V.,De Meijere, Armin

supporting information, p. 5028 - 5037,10 (2020/08/24)

A wide range of five- and six-membered sultams bearing an α-ethoxycarbonyl-α-methyl substituent or an α-aryl group (17 examples) were synthesized by the cyclodialkylation of α-substituted methanesulfonanilides with α,ω-dihaloalkanes in the presence of K2CO3 or under phase-transfer catalysis (PTC) conditions. Upon treatment with K2CO3 in N,N-dimethylformamide (DMF) or NaH in dimethyl sulfoxide (DMSO), N-(2,3-dibromopropyl)-α- toluenesulfonanilides furnished different 1,3-diaryl-2-thia-3-azabicyclo[3.1.0] hexane 2,2-dioxides in good to excellent yields (51-88 %, 16 examples). The 4-methoxyphenyl (PMP) group was easily removed from the sultam nitrogen atom by treatment of the corresponding bicyclic sultams with cerium(IV) ammonium nitrate in acetonitrile (71-84 % yield, 6 examples). The intermolecular cyclodialkylation of α-substituted methanesulfonamides constitutes a simple and efficient route to five- and six-membered sultams with α-ethoxycarbonyl-α-methyl or α-aryl substitution. The intramolecular cyclodialkylation of N-(2,3-dibromopropyl)-α- toluenesulfanilides readily leads to bicyclic sultams bearing a cyclopropane ring. Copyright

TRYPSIN-LIKE SERINE PROTEASE INHIBITORS, AND THEIR PREPARATION AND USE

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Page/Page column 20, (2010/02/17)

The invention relates to inhibitors of trypsin-like serine proteases of the general formula (I) which, as well as plasmin, also inhibit plasma kallikrien, and to their preparation and use as medicaments, preferably for treatment of blood loss, especially in the case of hyperfibrinolytic states, in organ transplants or heart surgery interventions, in particular with a cardiopulmonary bypass, or as a constituent of a fibrin adhesive.

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