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5,7-Difluoro Isatin is a chemical compound with the molecular formula C8H3F2NO2. It belongs to the class of organic compounds known as isatins, which are characterized by a 2,3-dioxindole moiety. The two fluorine atoms at the 5th and 7th positions make 5,7-Difluoro Isatin a unique isatin derivative.

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  • 116570-41-3 Structure
  • Basic information

    1. Product Name: 5,7-DIFLUORO ISATIN
    2. Synonyms: 5,7-DIFLUORO ISATIN;5,7-DIFLUOROINDOLINE-2,3-DIONE;UKRORGSYN-BB BBV-035724;5,7-Difluoro isatin 5,7-Difluoro indole-2,3-dione
    3. CAS NO:116570-41-3
    4. Molecular Formula: C8H3F2NO2
    5. Molecular Weight: 183.11
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 116570-41-3.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: N/A
    3. Flash Point: N/A
    4. Appearance: /
    5. Density: 1.578g/cm3
    6. Refractive Index: 1.558
    7. Storage Temp.: Sealed in dry,Room Temperature
    8. Solubility: N/A
    9. PKA: 7.07±0.20(Predicted)
    10. CAS DataBase Reference: 5,7-DIFLUORO ISATIN(CAS DataBase Reference)
    11. NIST Chemistry Reference: 5,7-DIFLUORO ISATIN(116570-41-3)
    12. EPA Substance Registry System: 5,7-DIFLUORO ISATIN(116570-41-3)
  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 116570-41-3(Hazardous Substances Data)

116570-41-3 Usage

Uses

Used in Synthetic Chemistry:
5,7-Difluoro Isatin is used as a building block for the synthesis of other complex chemical compounds, due to its electronegative fluorine atoms that can modulate the reactivity of the molecule.
Used in Medicinal Chemistry:
5,7-Difluoro Isatin is used as a potential compound in medicinal chemistry, where its unique structure and reactivity may contribute to the development of new pharmaceuticals.

Check Digit Verification of cas no

The CAS Registry Mumber 116570-41-3 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,1,6,5,7 and 0 respectively; the second part has 2 digits, 4 and 1 respectively.
Calculate Digit Verification of CAS Registry Number 116570-41:
(8*1)+(7*1)+(6*6)+(5*5)+(4*7)+(3*0)+(2*4)+(1*1)=113
113 % 10 = 3
So 116570-41-3 is a valid CAS Registry Number.
InChI:InChI=1/C8H3F2NO2/c9-3-1-4-6(5(10)2-3)11-8(13)7(4)12/h1-2H,(H,11,12,13)

116570-41-3SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 13, 2017

Revision Date: Aug 13, 2017

1.Identification

1.1 GHS Product identifier

Product name 5,7-Difluoro-1H-indole-2,3-dione

1.2 Other means of identification

Product number -
Other names 5,7-DIFLUORO ISATIN

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:116570-41-3 SDS

116570-41-3Downstream Products

116570-41-3Relevant articles and documents

Design, synthesis and antiproliferative activity of novel benzothiazole derivatives conjugated with semicarbazone scaffold

Bao, Guanglong,Du, Baoquan,Ma, Yuxiu,Zhao, Meng,Gong, Ping,Zhai, Xin

, p. 489 - 498 (2016/07/19)

Two series of novel benzothiazole derivatives conjugated with semicarbazone scaffold were designed and synthesized through a structure-based molecular hybridization strategy. All the target compounds were evaluated for their cytotoxicity in vitro against three cancer cell lines (HT-29, MKN-45 and H460) by standard MTT assay. The pharmacological results indicated that seven compounds (17h-n) exhibited comparable or even better antiproliferative activity in comparison with reference drugs Sorafenib and PAC-1. Particularly, compound 17i displayed remarkable cytotoxicity against tested three cancer cell lines with IC50 values of 0.84, 0.06 and 0.52 μM, which were 4.3-, 36.6-, 4.2-folds more potent than Sorafenib and 1.2-, 13.7-, 6.9-times more active than PAC-1, respectively.

Fine-Tuning of Crystal Packing and Charge Transport Properties of BDOPV Derivatives through Fluorine Substitution

Dou, Jin-Hu,Zheng, Yu-Qing,Yao, Ze-Fan,Yu, Zhi-Ao,Lei, Ting,Shen, Xingxing,Luo, Xu-Yi,Sun, Junliang,Zhang, Shi-Ding,Ding, Yi-Fan,Han, Guangchao,Yi, Yuanping,Wang, Jie-Yu,Pei, Jian

supporting information, p. 15947 - 15956 (2016/01/09)

Molecular packing in organic single crystals greatly influences their charge transport properties but can hardly be predicted and designed because of the complex intermolecular interactions. In this work, we have realized systematic fine-tuning of the single-crystal molecular packing of five benzodifurandione-based oligo(p-phenylenevinylene) (BDOPV)-based small molecules through incorporation of electronegative fluorine atoms on the BDOPV backbone. While these molecules all exhibit similar column stacking configurations in their single crystals, the intermolecular displacements and distances can be substantially modified by tuning of the amounts and/or the positions of the substituent fluorine atoms. Density functional theory calculations showed that the subtle differences in charge distribution or electrostatic potential induced by different fluorine substitutions play an important role in regulating the molecular packing of the BDOPV compounds. Consequently, the electronic couplings for electron transfer can vary from 71 meV in a slipped stack to 201 meV in a nearly cofacial antiparallel stack, leading to an increase in the electron mobility of the BDOPV derivatives from 2.6 to 12.6 cm2 V-1 s-1. The electron mobility of the five molecules did not show a good correlation with the LUMO levels, indicating that the distinct difference in charge transport properties is a result of the molecular packing. Our work not only provides a series of high-electron-mobility organic semiconductors but also demonstrates that fluorination is an effective approach for fine-tuning of single-crystal packing modes beyond simply lowering the molecular energy levels.

Synthesis of insecticidal fluorinated anthranilic diamides

Clark, David A.,Lahm, George P.,Smith, Ben K.,Barry, James D.,Clagg, Don G.

, p. 3163 - 3170 (2008/09/20)

A series of highly active fluorinated anthranilic diamide insecticides have been prepared and their biological activity assessed on two aphid species in the search for systemically active compounds that control Hemiptera. In addition, we have demonstrated a new synthesis of N-aryl 3-fluoropyrazoles.

Indolo[2,1-biquinazoline-6,12-dione antibacterial compounds and methods of use thereof

-

, (2008/06/13)

Methods, compounds and compositions are provided form inhibiting the growth of pathogenic mycobacteria in vitro and of treatment of pathogenic mycobacterial infections in vivo using indolo[2,1-b]quinazoline-6,12-dione compounds of the formula (I): STR1 wherein A, B, C, D, E, F, G and H are independently selected from carbon and nitrogen, or A and B or C and D can be taken together to be nitrogen or sulfur, and the pharmaceutically acceptable salts thereof. The methods, compounds and compositons are particularly useful for inhibiting the growth of Mycobacterium tuberculosis, and may be used alone, or in combination with other anti-Mycobacterium tuberculosis agents, such as isoniazid, rifampin, pyrazinamide, rifabutin, streptomycin and ciprofloxacin, to provide new agents for the treatment of tuberculosis, including multidrug-resistant tuberculosis (MDRTB).

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