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1-(bromomethyl)-2-chloro-4-nitrobenzene is a chemical compound characterized by its molecular formula C7H6ClBrNO2. It is an aromatic compound that features a benzene ring with a nitro group and a chlorine atom, along with a bromomethyl group attached to the benzene ring. 1-(bromomethyl)-2-chloro-4-nitrobenzene is recognized for its applications in organic synthesis and is particularly utilized in the pharmaceutical and agrochemical industries. Due to its hazardous nature, it is crucial to handle 1-(bromomethyl)-2-chloro-4-nitrobenzene with caution to mitigate potential health and environmental risks.

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  • 42533-63-1 Structure
  • Basic information

    1. Product Name: 1-(bromomethyl)-2-chloro-4-nitrobenzene
    2. Synonyms: 1-(bromomethyl)-2-chloro-4-nitrobenzene
    3. CAS NO:42533-63-1
    4. Molecular Formula: C7H5BrClNO2
    5. Molecular Weight: 250.4771
    6. EINECS: 255-874-8
    7. Product Categories: N/A
    8. Mol File: 42533-63-1.mol
  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 322.8 °C at 760 mmHg
    3. Flash Point: 149 °C
    4. Appearance: /
    5. Density: 1.755 g/cm3
    6. Vapor Pressure: 0.000515mmHg at 25°C
    7. Refractive Index: 1.623
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. CAS DataBase Reference: 1-(bromomethyl)-2-chloro-4-nitrobenzene(CAS DataBase Reference)
    11. NIST Chemistry Reference: 1-(bromomethyl)-2-chloro-4-nitrobenzene(42533-63-1)
    12. EPA Substance Registry System: 1-(bromomethyl)-2-chloro-4-nitrobenzene(42533-63-1)
  • 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: 42533-63-1(Hazardous Substances Data)

42533-63-1 Usage

Uses

Used in Pharmaceutical Industry:
1-(bromomethyl)-2-chloro-4-nitrobenzene is used as an intermediate in the synthesis of various pharmaceutical compounds. Its unique structure allows for the creation of a wide range of medicinal agents, contributing to the development of new drugs and therapies.
Used in Agrochemical Industry:
In the agrochemical sector, 1-(bromomethyl)-2-chloro-4-nitrobenzene is employed as a building block for the production of different agrochemicals. Its versatility in organic synthesis makes it a valuable component in the formulation of pesticides, herbicides, and other agricultural chemicals that are essential for maintaining crop health and productivity.
Given the compound's hazardous nature, it is essential to implement proper safety measures and handling protocols when working with 1-(bromomethyl)-2-chloro-4-nitrobenzene in both the pharmaceutical and agrochemical industries. This includes using appropriate personal protective equipment, ensuring proper ventilation, and adhering to waste disposal regulations to minimize the risk of exposure and environmental contamination.

Check Digit Verification of cas no

The CAS Registry Mumber 42533-63-1 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 4,2,5,3 and 3 respectively; the second part has 2 digits, 6 and 3 respectively.
Calculate Digit Verification of CAS Registry Number 42533-63:
(7*4)+(6*2)+(5*5)+(4*3)+(3*3)+(2*6)+(1*3)=101
101 % 10 = 1
So 42533-63-1 is a valid CAS Registry Number.
InChI:InChI=1/C7H5BrClNO2/c8-4-5-1-2-6(10(11)12)3-7(5)9/h1-3H,4H2

42533-63-1SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 15, 2017

Revision Date: Aug 15, 2017

1.Identification

1.1 GHS Product identifier

Product name 1-(Bromomethyl)-2-chloro-4-nitrobenzene

1.2 Other means of identification

Product number -
Other names 2-chloro-4-nitrobenzyl bromide

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:42533-63-1 SDS

42533-63-1Relevant articles and documents

Accelerated Discovery of Novel Ponatinib Analogs with Improved Properties for the Treatment of Parkinson's Disease

Kaiser, Thomas M.,Dentmon, Zackery W.,Dalloul, Christopher E.,Sharma, Savita K.,Liotta, Dennis C.

, p. 491 - 496 (2020)

Parkinson's disease (PD) is a debilitating and common neurodegenerative disease. New insights implicating c-Abl activation as a driving force in PD have opened a new drug development avenue for PD treatment beyond the symptomatic relief by L-DOPA. BCR-Abl inhibitors, which include nilotinib and ponatinib, have been found to inhibit this process, and nilotinib has shown improvement in outcomes in a 12-patient, nonrandomized trial. However, nilotinib is a potent inhibitor of hERG, a cardiac K+ channel whose inhibition increases risk of sudden death. We used our machine learning approach to predict novel molecules that would inhibit c-Abl while also having minimal liability against hERG. Of our six novel compounds tested, we identified two that had c-Abl potencies comparable to nilotinib, but with significantly improved profiles regarding the hERG channel. Our best compound exhibited a hERG IC50 of 12.1 μM (compared to nilotinib with an IC50 of 0.45 μM and ponatinib with IC50 of 0.767 μM). This work is a step forward for a machine learning enabled, multiparameter optimization of a chemical space and represents a significant advance in the development of novel Parkinson's therapies.

ABELSON NON-TYROSINE KINASE COMPOUNDS FOR THE TREATMENT OF NEURODEGENERATIVE DISEASES

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Page/Page column 18, (2020/10/28)

The present disclosure relates to compounds for the use of treating neurodegenerative diseases and, in particular, to compounds targeting the Abelson non-tyrosine kinase (c-Abl) protein for such treatment. The neurological disorders and conditions include Parkinson's disease, Alzheimer's disease and the like. It also relates to pharmaceutical compositions and methods of treatment of such neurological disorders involving the c-Abl protein kinase.

Vinyl sulfonamide or vinyl amide compound as well as preparation method and application thereof (by machine translation)

-

Paragraph 0102-0106, (2020/12/14)

The structure is shown in the formula I, and the definition of each substituent is as described in the specification and the claims. The compounds of the invention are useful in the preparation of medicaments for the treatment of diseases or disorders mediated by TEAADs. (by machine translation)

Design, synthesis and biological evaluation of coumarin derivatives as novel acetylcholinesterase inhibitors that attenuate H2O2-induced apoptosis in SH-SY5Y cells

Yao, Dahong,Wang, Jing,Wang, Guan,Jiang, Yingnan,Shang, Lei,Zhao, Yuqian,Huang, Jian,Yang, Shilin,Wang, Jinhui,Yu, Yamei

, p. 112 - 123 (2016/08/01)

A novel series of coumarin derivatives were designed, synthesized and investigated for inhibition of cholinesterase, including acetyl cholinesterase (AChE) and butyrylcholinesterase (BuChE). This biological study showed that these compounds containing piperazine ring had significant inhibition activities on AChE rather than BuChE. Further study suggested that 9x, as one of this kind of structure derivative, showed the strongest inhibition activity on AChE with an IC50 value of 34?nM. Moreover, molecular docking, flow cytometry (FCM), and western blot assay suggested that 9x could induce cytoprotective autophagy to attenuate H2O2-induced cell death in human neuroblastoma SH-SY5Y cells. These findings highlight a new approach for the development of a novel potential neuroprotective compound targeting AChE with autophagy-inducing activity in future Alzheimer's disease (AD) therapy.

METHODS AND COMPOSITIONS FOR RAF KINASE MEDIATED DISEASES

-

Page/Page column 71, (2013/11/18)

The invention discloses methods and compositions for treating or preventing RAF kinase mediated diseases or conditions by administering a compound of Formula 1: or a pharmaceutically acceptable salt, solvate or hydrate thereof, wherein the variables are defined as herein.

METHYL SULFANYL PYRMIDMES USEFUL AS ANTIINFLAMMATORIES, ANALGESICS, AND ANTIEPILEPTICS

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Page/Page column 91, (2010/12/18)

The present invention relates to pyrimidine derivatives of Formula (Ia) and (Ib) (including tautomers, isomers, prodrugs, and pharmaceutically acceptable salts thereof). Said compounds are useful in the treatment of pain (such as neuropathic pain), inflammation, and epilepsy (by acting as anticonvulsants). Methods of medical treatment making use of said compounds, as well as additional compounds of Formula (IIa) and (IIb), are also disclosed.

PIPERAZINYL DERIVATIVES USEFUL IN THE TREATMENT OF GPR38 RECEPTOR MEDIATED DISEASES

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Page/Page column 91, (2008/06/13)

The invention relates to compounds of formula (I), processes for their preparation, pharmaceutical compositions containing them and their use in the treatment of conditions or disorders which are mediated via the GPR38 receptor.

BICYCLIC HETEROARYL COMPOUNDS

-

Page/Page column 69, (2008/06/13)

This invention relates to compounds of the general formula (I) in which the variable groups are as defined herein, and to their preparation and use.

Compounds and Compositions as Channel Activating Protease Inhibitors

-

Page/Page column 29-30, (2008/06/13)

The invention provides compounds and pharmaceutical compositions thereof, which are useful for modulating channel activating proteases, and methods for, using such compounds to treat, ameliorate or prevent a condition associated with a channel activating protease, including but not limited to prostasin, PRSS22, TMPRSS11 (e.g., TMPRSS11B, TMPRSS11E), TMPRSS2, TMPRSS3, TMPRSS4 (MTSP-2), matriptase (MTSP-1), CAP2, CAP3, trypsin, cathepsin A, or neutrophil elastase.

4-Phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione inhibitors of the checkpoint kinase Wee1. structure-activity relationships for chromophore modification and phenyl ring substitution

Palmer, Brian D.,Thompson, Andrew M.,Booth, R. John,Dobrusin, Ellen M.,Kraker, Alan J.,Lee, Ho H.,Lunney, Elizabeth A.,Mitchell, Lorna H.,Ortwine, Daniel F.,Smaill, Jeff B.,Swan, Leesa M.,Denny, William A.

, p. 4896 - 4911 (2007/10/03)

High-throughput screening has identified a novel class of inhibitors of the checkpoint kinase Wee1, which have potential for use in cancer chemotherapy. These inhibitors are based on a 4-phenylpyrrolo[3,4-c]-carbazole-1,3(2H,6H)- dione template and have been shown by X-ray crystallography to bind at the ATP site of the enzyme. An extensive study of the effects of substitution around this template has been carried out, which has identified substituents which lead to improvements in potency and selectivity for Wee1. While retention of the maleimide ring and pendant 4-phenyl group is necessary for potency, replacement of the carbazole nitrogen by oxygen is well tolerated and results in improved Wee1 selectivity against the related checkpoint kinase Chk1. Wee1 potency and selectivity are also enhanced by the incorporation of lipophilic functionality at the 2′-position of the 4-phenyl ring, and Wee1 selectivity against Chk1 is favored by C3-C5 alkyl substitution of the carbazole nitrogen. These studies provide a basis for the design of active analogues of the pyrrolocarbazole lead with improved physical properties.

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