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2,4,5-Trifluoro-3-methylbenzoic acid is an aromatic carboxylic acid with the molecular formula C8H5F3O2. It features a trifluoromethyl substituent at the 2, 4, and 5 positions of the benzene ring and a methyl group at the 3 position. This white to off-white crystalline solid has a melting point of approximately 128-130°C and is sparingly soluble in water. Due to its potential for causing skin and eye irritation, it requires proper handling and storage.

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  • 112822-85-2 Structure
  • Basic information

    1. Product Name: 2,4,5-Trifluoro-3-methylbenzoic acid
    2. Synonyms: 3-METHYL-2,4,5-TRIFLUOROBENZOIC ACID;2,4,5-TRIFLUORO-3-METHYL BENZOIC ACID;3-Methyl-2,4,5-TrifluorobenzoicAcid99%;3-Methyl-2,4,5-Trifluorobenzoic Acid 99%;4-Methyl-2,4,5-trifluorobenzoic acid
    3. CAS NO:112822-85-2
    4. Molecular Formula: C8H5F3O2
    5. Molecular Weight: 190.12
    6. EINECS: N/A
    7. Product Categories: Benzoic acid
    8. Mol File: 112822-85-2.mol
  • Chemical Properties

    1. Melting Point: 103-105 °C(Solv: hexane (110-54-3))
    2. Boiling Point: 256.8 °C at 760 mmHg
    3. Flash Point: 109.1 °C
    4. Appearance: /
    5. Density: 1.452 g/cm3
    6. Vapor Pressure: 0.00777mmHg at 25°C
    7. Refractive Index: 1.492
    8. Storage Temp.: 2-8°C
    9. Solubility: N/A
    10. PKA: 2.94±0.10(Predicted)
    11. CAS DataBase Reference: 2,4,5-Trifluoro-3-methylbenzoic acid(CAS DataBase Reference)
    12. NIST Chemistry Reference: 2,4,5-Trifluoro-3-methylbenzoic acid(112822-85-2)
    13. EPA Substance Registry System: 2,4,5-Trifluoro-3-methylbenzoic acid(112822-85-2)
  • 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: 112822-85-2(Hazardous Substances Data)

112822-85-2 Usage

Uses

Used in Pharmaceutical Industry:
2,4,5-Trifluoro-3-methylbenzoic acid is used as an intermediate in the synthesis of pharmaceuticals for its unique chemical properties, contributing to the development of various medicinal compounds.
Used in Agrochemical Industry:
In the agrochemical sector, 2,4,5-Trifluoro-3-methylbenzoic acid serves as an intermediate, playing a crucial role in the production of agrochemicals that aid in crop protection and enhancement of agricultural yields.
Used in Organic Chemistry:
2,4,5-Trifluoro-3-methylbenzoic acid is utilized as a building block in organic chemistry, facilitating the creation of complex organic molecules and contributing to advancements in chemical research and development.
Used in Specialty Chemicals Production:
2,4,5-Trifluoro-3-methylbenzoic acid is also employed in the production of specialty chemicals, where its distinct properties are harnessed to create high-value products for specific applications in various industries.

Check Digit Verification of cas no

The CAS Registry Mumber 112822-85-2 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,1,2,8,2 and 2 respectively; the second part has 2 digits, 8 and 5 respectively.
Calculate Digit Verification of CAS Registry Number 112822-85:
(8*1)+(7*1)+(6*2)+(5*8)+(4*2)+(3*2)+(2*8)+(1*5)=102
102 % 10 = 2
So 112822-85-2 is a valid CAS Registry Number.
InChI:InChI=1/C8H5F3O2/c1-3-6(10)4(8(12)13)2-5(9)7(3)11/h2H,1H3,(H,12,13)

112822-85-2SDS

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 2,4,5-Trifluoro-3-methylbenzoic acid

1.2 Other means of identification

Product number -
Other names 3-methyl-2,4,5-trifluorobenzoic Acid

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:112822-85-2 SDS

112822-85-2Relevant articles and documents

SELECTIVE FLUORESCENT PROBE FOR ALDEHYDE DEHYDROGENASE

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Paragraph 0282, (2020/07/14)

High aldehyde dehydrogenase 1A1 (ALDH1A1) activity has emerged as a reliable marker for the identification of both normal and cancer stem cells. Herein, is presented AlDeSense, a turn-on green fluorescent probe for aldehyde dehydrogenase 1A1 (ALDH1A1) and Ctrl-AlDeSense, a matching non-responsive reagent. AlDeSense exhibits a 20-fold fluorescent enhancement when treated with ALDH1A1. Through the application of surface marker antibody staining, tumorsphere assays, and assessment of tumorigenicity, the disclosed results show that cells exhibiting high AlDeSense signal intensity have properties of cancer stem cells. Herein, is also reported the development of a red congener, red-AlDeSense. Importantly, red-AlDeSense represents one of only a few examples of a turn-on sensor in the red region using the d-PeT quenching mechanism.

The preparation of two, preclinical amino-quinazolinediones as antibacterial agents

Beylin, Vladimir,Boyles, David C.,Curran, Timothy T.,Macikenas, Dainius,Parlett IV, Roger V.,Vrieze, Derek

, p. 441 - 449 (2012/12/31)

This paper describes the synthesis of two amino-quinazolinediones which are potent gyrase/topoisomerase inhibitors and useful as antibacterial agents. The early scale-up work to prepare a chiral side chain on multigram scale and two different amino-quinaz

Synthesis of mono- and di-substituted 2,4,5-trifluorobenzoic acid synthons, key precursors for biologically active 6-fluoroquinolones

Anquetin, Guillaume,Greiner, Jacques,Vierling, Pierre

, p. 8394 - 8404 (2007/10/03)

In the search for new potent antiparasitical fluoroquinolones, a QSAR analysis by molecular connectivity led to the design of R5 (Me or Et)/R8 (MeO, Me or Et)-substituted analogs of the most powerful antibacterial or antiparasitical

Pyridonecarboxylic acid derivatives or salts thereof and antibacterial agents containing the same as the active ingredient

-

, (2008/06/13)

A novel pyridonecarboxylic acid derivative or its salt exhibiting satisfactory antibacterial activities, intestinal absorption, metabolic stability, and reduced side effects, in particular, phototoxicity and cytotoxicity, as well as an antibacterial agent

Pyridonecarboxylic acid derivatives substituted by a bicyclic amino group as antibacterials

-

, (2008/06/13)

This invention relates to a N1 -(halogenocyclopropyl)-substituted pyridonecarboxylic acid derivative represented by the following formula (I): STR1 wherein X1 is a halogen atom or a hydrogen atom; X2 is a halogen atom; R1 is a hydrogen atom, a hydroxyl group, a thiol group, a halogenomethyl group, an amino group, an alkyl group or an alkoxy group which may have a substituent group; R2 is a group represented by the following formula (II): STR2 wherein R3 and R4 are independently a hydrogen atom or an alkyl group and n is an integer of 1 or 2; A is a nitrogen atom or a partial structure of the following formula (III): STR3 wherein X3 is a hydrogen atom, a halogen atom, a cyano group, an amino group, an alkyl group, a halogenomethyl group, an alkoxyl group or a halogenomethoxyl group which may have a substituent group; and R is a hydrogen atom, a phenyl group, an acetoxymethyl group, a pivaloyloxymethyl group, an ethoxycarbonyl group, a choline group, a dimethylaminoethyl group, a 5-indanyl group, a phthalidynyl group, a 5-alkyl-2-oxo-1,3-dioxol-4-ylmethyl group, a 3-acetoxy-2-oxobutyl group, an alkyl group, an alkoxymethyl group or a phenylalkyl group, and provides a heterocyclic compound useful as antibacterial drugs.

Spiro compound

-

, (2008/06/13)

The present invention relates to spiro compounds of general formula I: STR1 wherein the substituents are herein below defined. The present invention relates to antibacterial spiro compounds which are of value as drugs for humans, veterinary drugs or drugs for use in fish culture or as preservatives, and to antibacterial compositions containing one or more of the same compounds as active ingredients.

Quinolonecarboxylic acid derivatives and their preparation

-

, (2008/06/13)

Quinolonecarboxylic acid derivatives of the following formula, STR1 wherein R indicates straight or branched lower alkyl, R1 indicates cycloalkyl having 3 to 6 carbon atoms, straight or branched lower alkyl, halogenoalkyl, alkenyl, hydroxyalkyl

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