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Methyl 2-chloro-4-fluorobenzoate is a chemical compound that belongs to the class of benzoate esters. It is a colorless liquid with a molecular formula of C8H6ClFO2. Its unique structure and properties make it a versatile and valuable chemical in the synthesis of various products.

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  • 85953-29-3 Structure
  • Basic information

    1. Product Name: Methyl 2-chloro-4-fluorobenzoate
    2. Synonyms: 2-CHLORO-4-FLUOROBENZOIC ACID METHYL ESTER;METHYL 2-CHLORO-4-FLUOROBENZENECARBOXYLATE;METHYL 2-CHLORO-4-FLUOROBENZOATE;RARECHEM AL BF 0289;Methyl 2-chloro-4-fluorobenzoate 97%;Methyl2-chloro-4-fluorobenzoate97%;methyl 2-chloro-4-fluorob...;Benzoic acid, 2-chloro-4-fluoro-, Methyl ester
    3. CAS NO:85953-29-3
    4. Molecular Formula: C8H6ClFO2
    5. Molecular Weight: 188.58
    6. EINECS: N/A
    7. Product Categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts;Esters;Phenyls & Phenyl-Het;Phenyls & Phenyl-Het
    8. Mol File: 85953-29-3.mol
  • Chemical Properties

    1. Melting Point: 103-105℃
    2. Boiling Point: 110 °C
    3. Flash Point: 103-105°C/15mm
    4. Appearance: /
    5. Density: 1.314 g/cm3
    6. Vapor Pressure: 0.0918mmHg at 25°C
    7. Refractive Index: 1.5150 to 1.5190
    8. Storage Temp.: Room temperature.
    9. Solubility: N/A
    10. CAS DataBase Reference: Methyl 2-chloro-4-fluorobenzoate(CAS DataBase Reference)
    11. NIST Chemistry Reference: Methyl 2-chloro-4-fluorobenzoate(85953-29-3)
    12. EPA Substance Registry System: Methyl 2-chloro-4-fluorobenzoate(85953-29-3)
  • Safety Data

    1. Hazard Codes: Xi
    2. Statements: 36/37/38-36
    3. Safety Statements: 26-36/37/39-37/39
    4. RIDADR: 1993
    5. WGK Germany:
    6. RTECS:
    7. HazardClass: IRRITANT
    8. PackingGroup: N/A
    9. Hazardous Substances Data: 85953-29-3(Hazardous Substances Data)

85953-29-3 Usage

Uses

Used in Pharmaceutical Industry:
Methyl 2-chloro-4-fluorobenzoate is used as an intermediate in the synthesis of various drugs. Its specific chemical structure allows for the development of new pharmaceutical compounds with potential therapeutic applications.
Used in Agrochemical Industry:
Methyl 2-chloro-4-fluorobenzoate is utilized as an intermediate in the production of pesticides. Its chemical properties contribute to the creation of effective agrochemicals for pest control and crop protection.
Used in Organic Synthesis:
Methyl 2-chloro-4-fluorobenzoate serves as a reagent in organic synthesis, enabling the formation of a wide range of chemical compounds. Its versatility in reactions facilitates the synthesis of various organic products.
Used in Fragrance Production:
Methyl 2-chloro-4-fluorobenzoate is employed in the production of fragrances, where its unique chemical properties contribute to the creation of distinct and appealing scents for various applications, such as perfumes, cosmetics, and other scented products.

Check Digit Verification of cas no

The CAS Registry Mumber 85953-29-3 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 8,5,9,5 and 3 respectively; the second part has 2 digits, 2 and 9 respectively.
Calculate Digit Verification of CAS Registry Number 85953-29:
(7*8)+(6*5)+(5*9)+(4*5)+(3*3)+(2*2)+(1*9)=173
173 % 10 = 3
So 85953-29-3 is a valid CAS Registry Number.
InChI:InChI=1/C8H6ClFO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,1H3

85953-29-3 Well-known Company Product Price

  • Brand
  • (Code)Product description
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  • Alfa Aesar

  • (A18342)  Methyl 2-chloro-4-fluorobenzoate, 97%   

  • 85953-29-3

  • 1g

  • 429.0CNY

  • Detail
  • Alfa Aesar

  • (A18342)  Methyl 2-chloro-4-fluorobenzoate, 97%   

  • 85953-29-3

  • 5g

  • 1650.0CNY

  • Detail

85953-29-3SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name Methyl 2-Chloro-4-fluorobenzoate

1.2 Other means of identification

Product number -
Other names Methyl 2-chloro-4-fluorobenzoate

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:85953-29-3 SDS

85953-29-3Relevant articles and documents

LIT-001, the First Nonpeptide Oxytocin Receptor Agonist that Improves Social Interaction in a Mouse Model of Autism

Frantz, Marie-Céline,Pellissier, Lucie P.,Pflimlin, Elsa,Loison, Stéphanie,Gandiá, Jorge,Marsol, Claire,Durroux, Thierry,Mouillac, Bernard,Becker, Jér?me A. J.,Le Merrer, Julie,Valencia, Christel,Villa, Pascal,Bonnet, Dominique,Hibert, Marcel

supporting information, p. 8670 - 8692 (2018/10/05)

Oxytocin (OT) and its receptor (OT-R) are implicated in the etiology of autism spectrum disorders (ASD), and OT-R is a potential target for therapeutic intervention. Very few nonpeptide oxytocin agonists have currently been reported. Their molecular and in vivo pharmacology remain to be clarified, and none of them has been shown to be efficient in improving social interaction in animal models relevant to ASD. In an attempt to rationalize the design of centrally active nonpeptide full agonists, we studied in a systematic way the structural determinants of the affinity and efficacy of representative ligands of the V1a and V2 vasopressin receptor subtypes (V1a-R and V2-R) and of the oxytocin receptor. Our results confirm the subtlety of the structure-affinity and structure-efficacy relationships around vasopressin/oxytocin receptor ligands and lead however to the first nonpeptide OT receptor agonist active in a mouse model of ASD after peripheral ip administration.

CYCLOALKANE DERIVATIVE

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Paragraph 0115-0117, (2018/09/27)

PROBLEM TO BE SOLVED: To provide a novel cycloalkane derivative having a somatostatin receptor subtype 4 selective agonist activity useful as a therapeutic and/or preventive agent for improving symptoms of Alzheimer disease. SOLUTION: There is provided a compound represented by the formula (I) or a pharmaceutically acceptable salt thereof. (I), where R1 and R2 are the same or different and each represent C1-4 alkyl which may be substituted or the like, n represent an integer of 1 to 3, R3 represents C1-4 alkyl which may be substituted, a hydrogen atom or the like, R4 represents C1-4 alkyl which may be substituted or the like, R5a and R5b are the same or different and each represent C6-14 aryl which may be substituted, C1-14 alkyl which may be substituted, C1-3 alkoxy which may be substituted or the like and A represents C6-14 aryl which may be substituted or 5 to 11-membered heteroaryl which may be substituted. COPYRIGHT: (C)2015,JPO&INPIT

Microwave-accelerated fluorodenitrations and nitrodehalogenations: expeditious routes to labeled PET ligands and fluoropharmaceuticals

LaBeaume, Paul,Placzek, Michael,Daniels, Mathew,Kendrick, Ian,Ng, Patrick,McNeel, Melissa,Afroze, Roushan,Alexander, Abigail,Thomas, Rhiannon,Kallmerten, Amy E.,Jones, Graham B.

experimental part, p. 1906 - 1909 (2010/09/07)

Methods for the expeditious fluorination of arenes have been investigated, using readily available fluoride sources. An optimized procedure for microwave-accelerated fluorodenitration has been developed, giving good to excellent yields in less than 10 min, rendering it practical for use in the preparation of F18 labeled ligands for PET imaging. Application of the method in the synthesis of CNS agents is demonstrated, and a practical method for the preparation of substrates is also presented.

PYRIDAZINONE DERIVATIVES CYTOKINES INHIBITORS

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Page/Page column 50, (2010/10/20)

A pyridazinone derivative shown by the following formula (I): wherein; which is useful as a medicament for cytokines mediated diseases.

Selective fluorodenitration of chloronitroaromatics

Beaumont, Andrew J.,Clark, James H.,Boechat, Nubia A.

, p. 25 - 30 (2007/10/02)

Nucleophilic fluorination of chloronitrobenzenes shows a strong bias for fluorodenitration rather than halogen exchange.

Tetrahydrophthalimide compounds, as post-emergence herbicides for use in soybean fields

-

, (2008/06/13)

A tetrahydrophthalimide compound of the formula: STR1 wherein R is methyl or n-pentyl, which is useful as a post emergent herbicide for a soybean field.

N-(2-Fluoro-4-halo-5-substituted phenyl) hydantoins

-

, (2008/06/13)

A composition comprising an N-(2-fluoro-4-halo-5-substituted phenyl) hydantoin of the formula: STR1 wherein X is a chlorine atom or a bromine atom and R1 and R2 are, same or different, each a C1 -C4 alkyl group, a cyclopropyl group, a C3 -C4 alkenyl group or a C3 -C4 alkynyl group and an inert carrier, which is useful as a herbicide.

Tetrahydrophthalimides, and their production and use

-

, (2008/06/13)

A compound of the formula: STR1 wherein X is a chlorine atom or a bromine atom, which is useful as a herbicide.

2-(2-Fluoro-4-halo-5-substituted phenyl) hydantoins and use

-

, (2008/06/13)

A herbicidal composition which comprises as an active ingredient a compound of the formula: STR1 wherein X is a chlorine atom or a bromine atom, Y is --CH2 --, --S-- or --SO2 -- and R is a C1 -C4 alkyl group, an allyl group or a propargyl group, and an inert carrier.

4-(2-Fluoro-4-halo-5-substituted phenyl)urazols, and their production and use

-

, (2008/06/13)

A condensed phenylurazol of the formula: STR1 wherein X is a chlorine atom or a bromine atom, Y and Z are each an oxygen atom or a sulfur atom and R is a C1 -C3 alkyl group, an allyl group or a propargyl group and n is an integer of 4 or 5, which is useful as a herbicide.

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