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1677-27-6

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1677-27-6 Usage

Uses

3H-1,2-Benzodithiol-3-one (1,2-benzodithiol-3-one) may be used as sulfur-transferring agent for the transformation of H-phosphonothioate and H-phosphonate diesters into the corresponding phosphorodi- and phosphoromonothioates.

General Description

3H-1,2-Benzodithiol-3-one is a heterocyclic building block.

Check Digit Verification of cas no

The CAS Registry Mumber 1677-27-6 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 1,6,7 and 7 respectively; the second part has 2 digits, 2 and 7 respectively.
Calculate Digit Verification of CAS Registry Number 1677-27:
(6*1)+(5*6)+(4*7)+(3*7)+(2*2)+(1*7)=96
96 % 10 = 6
So 1677-27-6 is a valid CAS Registry Number.
InChI:InChI=1/C7H4OS2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H

1677-27-6 Well-known Company Product Price

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  • Aldrich

  • (375462)  3H-1,2-Benzodithiol-3-one  97%

  • 1677-27-6

  • 375462-5G

  • 1,636.83CNY

  • Detail

1677-27-6SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name 1,2-benzodithiol-3-one

1.2 Other means of identification

Product number -
Other names 3H-1,2-Benzodithiol-3-one

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:1677-27-6 SDS

1677-27-6Related news

Thiol-dependent DNA cleavage by 3H-1,2-BENZODITHIOL-3-ONE (cas 1677-27-6) 1,1-dioxide09/26/2019

Hydrodisulfides (RSSH) have previously been implicated as key intermediates in thiol-triggered oxidative DNA damage by the antitumor agent leinamycin. In an effort to better understand DNA damage by RSSH and to expand on the number and type of chemical systems that produce this reactive intermed...detailed

Reactions of 3H-1,2-BENZODITHIOL-3-ONE (cas 1677-27-6) 1-oxide with amines and anilines09/24/2019

Reaction of 3H-1,2-benzodithiol-3-one 1-oxide with primary amines or anilines provides reasonable yields (40–70%) of the corresponding 1,2-benzisothiazolin-3(2H)-ones. These reactions may have relevance to the biological chemistry of 1,2-dithiolan-3-one 1-oxides and also offer a new method for ...detailed

1677-27-6Relevant articles and documents

Use of dimethyldioxirane for the oxidation of 1,2-dithiolan-3-ones to 1- oxides or 1,1-dioxides. Preparation of 3H-1,2-benzodithiol-3-one 1,1-dioxide (Beaucage sulfurizing reagent)

Marchan, Vicente,Gibert, Mariona,Messeguer, Angel,Pedroso, Enrique,Grandas, Anna

, p. 43 - 45 (1999)

Quantitative oxidation of 3H-1,2-benzodithiol-3-one to 3H-1,2- benzodithiol-3-one 1, 1-dioxide (Beaucage sulfurizing reagent) is achieved by reaction of the dithiolanone with a fourfold molar excess of dimethyldioxirane for 2-4 hours at room temperature. A one- or twofold molar excess of reagent affords the 1-oxide as the main product.

Understanding Reactivity and Assembly of Dichalcogenides: Structural, Electrostatic Potential, and Topological Analyses of 3 H-1,2-Benzodithiol-3-one and Selenium Analogs

Shukla, Rahul,Dhaka, Arun,Aubert, Emmanuel,Vijayakumar-Syamala, Vishnu,Jeannin, Olivier,Fourmigué, Marc,Espinosa, Enrique

, p. 7704 - 7725 (2020)

Molecular assembly and reactivity have been investigated with a series of 3H-1,2-benzodithiol-3-(thi)one derivatives and their (mixed) selenated analogs. Electrostatic potential calculations on monomers show three σ-hole regions around the dichalcogenide Ch-Ch bond (Ch = S, Se), one side-on and two along the bonding direction. The topological analysis of the electron density ρ(r) points to the weak nature of the Ch-Ch bond. σ-Hole and lone-pair regions are described in terms of charge depletion (CD) and charge concentration (CC) sites found in the valence shell of chalcogen atoms. Whereas CD and CC sites are characterized by the topological critical points of L(r) = -2ρ(r), their electrophilic and nucleophilic powers are measured by the corresponding L/ρ magnitudes. In crystal structures, each chalcogen bond (ChB) involves a σ-hole region and shows a CD?CC interaction that aligns with the internuclear direction of the atoms the CD and CC sites belong. The alignment holds simultaneously for all of the ChB interactions in each crystal structure, indicating that CD?CC interactions drive molecular orientation in molecular assembly. Strength of ChB is measured in terms of the topological properties of ρ(r), whereas the intensity of the electrophilic?nucleophilic interaction is monitored by [(L/ρ)CC - (L/ρ)CD]/dCC?CD2. The σ-hole in side-on conformation forms the strongest ChB interactions in molecular assembly. Reactivity of molecules against nucleophilic attack has been investigated along each of the three σ-hole regions by using fluoride as a probe. Adducts formed along the Ch-Ch bonding direction are energetically more favorable than in side-on conformation. At optimized geometries, the F?Ch bond (Ch = S, Se) exhibits a partial covalent character, while it weakens concomitantly the Ch?Ch bond that also becomes of partial covalent character. In the reactivity process, the significant reorientation of the plane containing the chalcogen lone pairs, along with the opening, shrinking, and splitting of reactivity surfaces 2ρ(r) = 0, is the signature of the charge redistribution that involves the nucleophilic attack.

Reaction of n-propanethiol with 3H-1,2-benzodithiol-3-one 1-oxide and 5,5-dimethyl-1,2-dithiolan-3-one 1-oxide: Studies related to the reaction of antitumor antibiotic leinamycin with DNA

Behroozi,Kim,Gates

, p. 3964 - 3966 (1995)

We have studied the reaction of n-propanethiol with 3H-1,2-benzodithiol-3-one 1-oxide and 5,5-dimethyl-1,2-dithiolan-3-one 1-oxide. The major products isolated from these reactions are the corresponding dithio carboxylic acids. In the case of 3H-1,2-benzodithiol-3-one 1-oxide, an unstable hydrodisulfide that decomposes to polysulfides under the reaction conditions is formed. A mechanism involving an unstable oxathiolanone intermediate is proposed for these reactions. We believe that these reactions may serve as useful models for some aspects of the thiol-activated DNA-cleavage chemistry of the antitumor antibiotic leinamycin, a natural product that contains a 1,2-dithiolan-3-one 1-oxide heterocycle.

Fluorescent probe for detecting hydrogen sulfide based on disulfide nucleophilic substitution-addition

Huo, Fangjun,Wang, Junping,Wu, Qing,Yin, Caixia

, (2020/05/08)

In view of the importance of hydrogen sulfide (H2S) in the organism, a fast, noninvasive method for the detection of H2S in situ is needed. Fluorescent probes based on disulfide-bond nucleophilic substitution-addition can selectively detect H2S in vivo, which is very popular because it allows quick response for H2S, thus it will be a useful tool for monitoring H2S in the vivo. We developed a dicyanoisopentanone-based H2S fluorescent probe (EW-H) that used a disulfide group as a self-destructive linker reaction site. Under the nucleophilic substitution of H2S, the disulfide bond of EW-H was cleaved, and then nucleophilic addition took place intramolecularly to release the fluorophore (at 580 nm). The response to H2S, EW-H had high sensitivity (86 nM of the detection limit), large Stokes shift (155 nm) and a fast response time. More importantly, the probe was also applied for bioimaging in HepG2 cells, indicating its potential applications in biological organism.

Preparation method of benzodithiole skeleton compounds

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Paragraph 0029-0066, (2020/04/17)

The invention discloses a preparation method of benzodithiole skeleton compounds. The preparation method comprises the following steps: adding a 2-bromothiobenzamide derivative and S8 into an organicsolvent, adding a ligand and an alkali, performing a reaction in an inert atmosphere under the action of a copper catalyst, and carrying out suction filtration and acidic hydrolysis treatment on the reaction system to obtain the benzodithiole skeleton compounds. The method has the advantages of simplicity in operation, easily available raw materials and reagents, mild conditions, green and environmentally-friendly reaction system, and easiness in separation and purification of the product, is suitable for synthesis of a plurality of benzodithiole skeleton compounds, is especially suitable forlarge-scale industrial production, can prepare high-purity benzodithiole skeleton compounds at high efficiency and high yield, and has a highest product yield of 91%.

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