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4-CHLORO-2,5-DIMETHOXYPHENYL ISOTHIOCYANATE is a chemical compound characterized by the molecular formula C10H10ClNO2S. It is an isothiocyanate derivative, a class of compounds recognized for their utility in organic synthesis and pharmaceutical intermediates. This specific compound features a chlorine atom and two methoxy groups on a phenyl ring, complemented by an isothiocyanate functional group. Its reactivity and versatility make it a valuable asset in the synthesis of a variety of organic compounds and a promising candidate for pharmaceutical applications.

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  • 306935-82-0 Structure
  • Basic information

    1. Product Name: 4-CHLORO-2,5-DIMETHOXYPHENYL ISOTHIOCYANATE
    2. Synonyms: 4-CHLORO-2,5-DIMETHOXYPHENYL ISOTHIOCYANATE;Benzene, 1-chloro-4-isothiocyanato-2,5-dimethoxy- (9CI);benzene, 1-chloro-4-isothiocyanato-2,5-dimethoxy-;1-Chloro-2,5-dimethoxy-4-isothiocyanatobenzene
    3. CAS NO:306935-82-0
    4. Molecular Formula: C9H8ClNO2S
    5. Molecular Weight: 229.68
    6. EINECS: N/A
    7. Product Categories: ISOTHIOCYANATE
    8. Mol File: 306935-82-0.mol
  • Chemical Properties

    1. Melting Point: 84 °C
    2. Boiling Point: 359.7°Cat760mmHg
    3. Flash Point: 171.3°C
    4. Appearance: /
    5. Density: 1.25g/cm3
    6. Vapor Pressure: 4.85E-05mmHg at 25°C
    7. Refractive Index: 1.556
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. CAS DataBase Reference: 4-CHLORO-2,5-DIMETHOXYPHENYL ISOTHIOCYANATE(CAS DataBase Reference)
    11. NIST Chemistry Reference: 4-CHLORO-2,5-DIMETHOXYPHENYL ISOTHIOCYANATE(306935-82-0)
    12. EPA Substance Registry System: 4-CHLORO-2,5-DIMETHOXYPHENYL ISOTHIOCYANATE(306935-82-0)
  • Safety Data

    1. Hazard Codes: Xi
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: IRRITANT
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 306935-82-0(Hazardous Substances Data)

306935-82-0 Usage

Uses

Used in Organic Synthesis:
4-CHLORO-2,5-DIMETHOXYPHENYL ISOTHIOCYANATE is used as a key intermediate for the synthesis of various organic compounds. Its unique structure, including the isothiocyanate functional group, allows for a wide range of chemical reactions, facilitating the creation of diverse chemical entities.
Used in Pharmaceutical Industry:
In the pharmaceutical industry, 4-CHLORO-2,5-DIMETHOXYPHENYL ISOTHIOCYANATE is utilized as a pharmaceutical intermediate. Its reactivity and the presence of the chlorine and methoxy substituents on the phenyl ring make it a versatile building block for the development of new drugs, potentially contributing to the discovery of novel therapeutic agents.
Used in Chemical Research:
4-CHLORO-2,5-DIMETHOXYPHENYL ISOTHIOCYANATE is also employed in chemical research for studying the properties and reactions of isothiocyanate derivatives. Its unique structure provides opportunities for investigating new reaction pathways and understanding the behavior of similar compounds in various chemical contexts.
Used in Agrochemicals:
4-CHLORO-2,5-DIMETHOXYPHENYL ISOTHIOCYANATE may find applications in the agrochemical industry, where it could be used as a building block for the development of new pesticides or other agrochemical products, leveraging its reactivity and structural features to target specific pests or diseases.
Used in Dye and Pigment Industry:
4-CHLORO-2,5-DIMETHOXYPHENYL ISOTHIOCYANATE's structural attributes, including the phenyl ring and functional groups, may also render it suitable for use in the dye and pigment industry. It could be employed in the synthesis of novel dyes or pigments with unique color properties or other desirable characteristics for various applications, such as textiles, plastics, or inks.

Check Digit Verification of cas no

The CAS Registry Mumber 306935-82-0 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 3,0,6,9,3 and 5 respectively; the second part has 2 digits, 8 and 2 respectively.
Calculate Digit Verification of CAS Registry Number 306935-82:
(8*3)+(7*0)+(6*6)+(5*9)+(4*3)+(3*5)+(2*8)+(1*2)=150
150 % 10 = 0
So 306935-82-0 is a valid CAS Registry Number.
InChI:InChI=1/C9H8ClNO2S/c1-12-8-4-7(11-5-14)9(13-2)3-6(8)10/h3-4H,1-2H3

306935-82-0SDS

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 1-chloro-4-isothiocyanato-2,5-dimethoxybenzene

1.2 Other means of identification

Product number -
Other names 4-Chloro-2,5-dimethoxyphenyl isothiocyanate

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:306935-82-0 SDS

306935-82-0Relevant articles and documents

QUINAZOLINONE COMPOUNDS

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Paragraph 0096, (2020/09/12)

New quinazolinone compounds are disclosed, as well as pharmaceutical compositions containing quinazolinones and methods for the treatment of diseases and conditions associated with mitochondrial dysfunction.

Structure-activity relationship studies of 1-(4-chloro-2,5-dimethoxyphenyl) -3-(3-propoxypropyl)thiourea, a non-nucleoside reverse transcriptase inhibitor of human immunodeficiency virus type-1

Weitman, Michal,Lerman, Keti,Nudelman, Abraham,Major, Dan Thomas,Hizi, Amnon,Herschhorn, Alon

experimental part, p. 447 - 467 (2011/03/20)

The reverse transcriptase (RT) of the human immunodeficiency virus type-1 (HIV-1) is still a prime target for drug development due to the continuing need to block drug-resistant RT mutants by new inhibitors. We have previously identified 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propoxypropyl)thiourea, compound 1, as a potent RT inhibitor from an available chemical library. Here, we further modified this compound to study structure-activity relationships when replacing various groups in the molecule. Different functional groups were systematically introduced on the aromatic ring and the aliphatic chain of the compound was modified. The effect of these modifications on viral infectivity was then evaluated. The most potent compound found was propyl 4-(amino-N-(4-chloro-2,5-dimethoxyphenyl)methanethioamino)butanoate, 45c, which inhibited infectivity with a calculated IC50 of about 1.1 μM. Docking studies identified potential important interactions between the top scoring ligands and HIV-1 RT, and the predicted relative affinity of the ligands was found to be in agreement with the experimental results.

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