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3-Methylbenzoyl chloride, also known as m-Toluoyl chloride, is an efficient derivatization reagent for amines. It is a clear colorless to light brown liquid with significant applications in various industries due to its chemical properties.

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  • 1711-06-4 Structure
  • Basic information

    1. Product Name: 3-Methylbenzoyl chloride
    2. Synonyms: 3-Methylbenzenecarbonyl chloride;3-Methylbenzoic acid chloride;m-Methylbenzoic acid chloride;m-Toluoyl chloride,99%;M-Toluoyl chloride, 99% 5GR;3-METHYLBENZOYL CHLORIDE FOR SYNTHESIS;Benzoyl chloride,3-Methyl-;m-Toluoyl chloride
    3. CAS NO:1711-06-4
    4. Molecular Formula: C8H7ClO
    5. Molecular Weight: 154.59
    6. EINECS: 216-976-8
    7. Product Categories: Acid HalidesDerivatization Reagents;Carbonyl Compounds;Derivatization Reagents HPLC;Organic Building Blocks;UV-VIS;Thiophenes;ACIDHALIDE
    8. Mol File: 1711-06-4.mol
  • Chemical Properties

    1. Melting Point: -23°C
    2. Boiling Point: 86 °C (5 mmHg)
    3. Flash Point: 76 °C
    4. Appearance: Clear colorless to light brown/Liquid
    5. Density: 1.17
    6. Vapor Pressure: 0.115mmHg at 25°C
    7. Refractive Index: 1.5475-1.5495
    8. Storage Temp.: Store below +30°C.
    9. Solubility: N/A
    10. Water Solubility: Reacts with water.
    11. Sensitive: Moisture Sensitive
    12. BRN: 878419
    13. CAS DataBase Reference: 3-Methylbenzoyl chloride(CAS DataBase Reference)
    14. NIST Chemistry Reference: 3-Methylbenzoyl chloride(1711-06-4)
    15. EPA Substance Registry System: 3-Methylbenzoyl chloride(1711-06-4)
  • Safety Data

    1. Hazard Codes: C
    2. Statements: 34-36/37
    3. Safety Statements: 24/25-45-36/37/39-27-26-23
    4. RIDADR: 3265
    5. WGK Germany: 1
    6. RTECS: DM6644000
    7. TSCA: Yes
    8. HazardClass: 8
    9. PackingGroup: II
    10. Hazardous Substances Data: 1711-06-4(Hazardous Substances Data)

1711-06-4 Usage

Uses

Used in Analytical Chemistry:
3-Methylbenzoyl chloride is used as a derivatization agent for the determination of C1-C4 aliphatic amines in air by High-Performance Liquid Chromatography (HPLC). Its application reason is to facilitate the detection and analysis of these amines, which are otherwise challenging to identify and quantify directly.
Used in Environmental Monitoring:
In the environmental sector, 3-Methylbenzoyl chloride is used as a derivatization agent for the determination of atmospheric ammonia. The application reason is to improve the accuracy and sensitivity of ammonia detection through denuder-sampling and HPLC-UV detection methods, which are crucial for assessing air quality and understanding the environmental impact of ammonia emissions.

Check Digit Verification of cas no

The CAS Registry Mumber 1711-06-4 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 1,7,1 and 1 respectively; the second part has 2 digits, 0 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 1711-06:
(6*1)+(5*7)+(4*1)+(3*1)+(2*0)+(1*6)=54
54 % 10 = 4
So 1711-06-4 is a valid CAS Registry Number.
InChI:InChI=1/C8H7ClO/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3

1711-06-4 Well-known Company Product Price

  • Brand
  • (Code)Product description
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  • Alfa Aesar

  • (B23914)  m-Toluoyl chloride, 99%   

  • 1711-06-4

  • 25g

  • 161.0CNY

  • Detail
  • Alfa Aesar

  • (B23914)  m-Toluoyl chloride, 99%   

  • 1711-06-4

  • 100g

  • 299.0CNY

  • Detail
  • Alfa Aesar

  • (B23914)  m-Toluoyl chloride, 99%   

  • 1711-06-4

  • 500g

  • 1267.0CNY

  • Detail
  • Aldrich

  • (122254)  m-Toluoylchloride  99%

  • 1711-06-4

  • 122254-5G

  • 326.43CNY

  • Detail
  • Aldrich

  • (122254)  m-Toluoylchloride  99%

  • 1711-06-4

  • 122254-100G

  • 761.67CNY

  • Detail

1711-06-4SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-Methylbenzoyl chloride

1.2 Other means of identification

Product number -
Other names Benzoyl chloride,3-methyl

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:1711-06-4 SDS

1711-06-4Relevant articles and documents

Remarkably Efficient Iridium Catalysts for Directed C(sp2)-H and C(sp3)-H Borylation of Diverse Classes of Substrates

Chattopadhyay, Buddhadeb,Hassan, Mirja Md Mahamudul,Hoque, Md Emdadul

supporting information, p. 5022 - 5037 (2021/05/04)

Here we describe the discovery of a new class of C-H borylation catalysts and their use for regioselective C-H borylation of aromatic, heteroaromatic, and aliphatic systems. The new catalysts have Ir-C(thienyl) or Ir-C(furyl) anionic ligands instead of the diamine-type neutral chelating ligands used in the standard C-H borylation conditions. It is reported that the employment of these newly discovered catalysts show excellent reactivity and ortho-selectivity for diverse classes of aromatic substrates with high isolated yields. Moreover, the catalysts proved to be efficient for a wide number of aliphatic substrates for selective C(sp3)-H bond borylations. Heterocyclic molecules are selectively borylated using the inherently elevated reactivity of the C-H bonds. A number of late-stage C-H functionalization have been described using the same catalysts. Furthermore, we show that one of the catalysts could be used even in open air for the C(sp2)-H and C(sp3)-H borylations enabling the method more general. Preliminary mechanistic studies suggest that the active catalytic intermediate is the Ir(bis)boryl complex, and the attached ligand acts as bidentate ligand. Collectively, this study underlines the discovery of new class of C-H borylation catalysts that should find wide application in the context of C-H functionalization chemistry.

Palladium-Catalyzed Chlorocarbonylation of Aryl (Pseudo)Halides Through In Situ Generation of Carbon Monoxide

Bismuto, Alessandro,Boehm, Philip,Morandi, Bill,Roediger, Sven

supporting information, p. 17887 - 17896 (2020/08/19)

An efficient palladium-catalyzed chlorocarbonylation of aryl (pseudo)halides that gives access to a wide range of carboxylic acid derivatives has been developed. The use of butyryl chloride as a combined CO and Cl source eludes the need for toxic, gaseous carbon monoxide, thus facilitating the synthesis of high-value products from readily available aryl (pseudo)halides. The combination of palladium(0), Xantphos, and an amine base is essential to promote this broadly applicable catalytic reaction. Overall, this reaction provides access to a great variety of carbonyl-containing products through in situ transformation of the generated aroyl chloride. Combined experimental and computational studies support a reaction mechanism involving in situ generation of CO.

Formamide catalyzed activation of carboxylic acids-versatile and cost-efficient amidation and esterification

Huy, Peter H.,Mbouhom, Christelle

, p. 7399 - 7406 (2019/08/20)

A novel, broadly applicable method for amide C-N and ester C-O bond formation is presented based on formylpyrrolidine (FPyr) as a Lewis base catalyst. Herein, trichlorotriazine (TCT), which is the most cost-efficient reagent for OH-group activation, was employed in amounts of ≤40 mol% with respect to the starting material (100 mol%). The new approach is distinguished by excellent cost-efficiency, waste-balance (E-factor down to 3) and scalability (up to >80 g). Moreover, high levels of functional group compatibility, which includes acid-labile acetals and silyl ethers, are demonstrated and even peptide C-N bonds can be formed. In comparison to reported amidation procedures using TCT, yields are considerably improved (for instance from 26 to 91%) and esterification is facilitated for the first time in synthetically useful yields. These significant enhancements are rationalized by activation by means of acid chlorides instead of less electrophilic acid anhydride intermediates.

Functional Group Transposition: A Palladium-Catalyzed Metathesis of Ar-X σ-Bonds and Acid Chloride Synthesis

De La Higuera Macias, Maximiliano,Arndtsen, Bruce A.

supporting information, p. 10140 - 10144 (2018/08/23)

We describe the development of a new method to use palladium catalysis to form functionalized aromatics: via the metathesis of covalent σ-bonds between Ar-X fragments. This transformation demonstrates the dynamic nature of palladium-based oxidative addition/reductive elimination and offers a straightforward approach to incorporate reactive functional groups into aryl halides through exchange reactions. The reaction has been exploited to assemble acid chlorides without the use of high energy halogenating or toxic reagents and, instead, via the metathesis of aryl iodides with other acid chlorides.

Method of co-producing methyl benzoic acid, methylbenzoyl chloride and phthaloyl dichloride

-

Paragraph 18-24; 27; 28, (2018/06/16)

The invention discloses a method of co-producing methyl benzoic acid, methylbenzoyl chloride and phthaloyl dichloride. The method comprises the following steps: (1) continuously introducing xylene, acatalyst and oxygen-containing gas into an oxidizing reactor to react to obtain an oxidized reaction solution; (2) rectifying and separating the oxidized reaction solution to obtain a low-boiling-point component and an initial evaporative tower bottom; (3) rectifying the initial evaporative tower bottom to obtain a methyl benzoic acid product and a tower bottom; (4) carrying out an acylating chlorination reaction on the tower bottom and an acylating chlorination reagent to obtain an acyl chloride reaction solution; and (5) rectifying and separating the acyl chloride reaction solution to separately obtain methylbenzoyl chloride and phthaloyl dichloride products. The method provided by the invention has the advantages of being simple in process, small in equipment investment, green and environment-friendly and good in comprehensive economical benefit.

A O-between the - trifluoromethyl benzoic acid to synthetic method (by machine translation)

-

Paragraph 0028, (2017/12/29)

The present invention provides a O-between the - trifluoromethyl benzoic acid to the synthesis method, the method comprises the following steps: (1) between adjacent to methyl benzoic acid acylated preparation between neighbour methyl benzoyl chloride; (2) between the adjacent methyl benzoyl chloride to chlorine light between neighbour trichloromethyl benzoyl chloride is obtained; (3) adjacent to the trichloromethyl benzoyl chloride fluoride obtained between between neighbour trifluoromethyl methyl benzoyle fluoride; (4) adjacent to the trifluoromethyl benzoyle fluoride hydrolysis between the final product is obtained between neighbour trifluoromethyl methyl benzoic acid. The method of the invention cheap raw material, the product yield is high, the process is simple, is favorable for industrial production. (by machine translation)

Synthesis method of o-trifluoromethyl methyl benzoate, m-trifluoromethyl methyl benzoate and p-trifluoromethyl methyl benzoate

-

Paragraph 0016, (2018/03/01)

The invention provides a synthesis method of o-trifluoromethyl methyl benzoate, m-trifluoromethyl methyl benzoate and p-trifluoromethyl methyl benzoate. The synthesis method comprises the following steps: taking methyl benzoic acid as a raw material, carrying out acylating chlorination to obtain methylbenzoyl chloride, carrying out side-chain chlorination to obtain trichloromethyl benzoyl chloride, carrying out fluorination substitution to obtain trifluoromethyl benzoyl fluoride, and carrying out esterification to obtain a final product which is trifluoromethyl methyl benzoate. The synthesis method can be used for producing the o-trifluoromethyl methyl benzoate, the m-trifluoromethyl methyl benzoate and the p-trifluoromethyl methyl benzoate, is easily available in raw material, mild in reaction mechanism, high in reaction yield, few in reaction by-products, low in yield of three wastes and easy in treatment of three wastes, and is suitable for industrial production.

C-F bond cleavage enabled redox-neutral [4+1] annulation via C-H bond activation

Wang, Cheng-Qiang,Ye, Lu,Feng, Chao,Loh, Teck-Peng

supporting information, p. 1762 - 1765 (2017/02/15)

Using α,α-difluoromethylene alkyne as a nontraditional one-carbon reaction partner, a synthetically novel method for the construction of isoindolin-1-one derivatives via Rh(III)-catalyzed [4+1] annulation reaction is reported. The 2-fold C-F bond cleavage not only enables the generation of desired product under an overall oxidant-free condition but also results in a net migration of carbon-carbon triple bond. In addition, the present reaction protocol exhibits a tolerance of a wide spectrum of functional groups due to the mild reaction conditions employed.

Design, synthesis and biological evaluation of aminobenzyloxyarylamide derivatives as selective κ opioid receptor antagonists

Wang, Junwei,Song, Qiao,Xu, Anhua,Bao, Yu,Xu, Yungen,Zhu, Qihua

, p. 15 - 25 (2017/03/02)

Opioid receptors play an important role in both behavioral and mood functions. Based on the structural modification of LY2456302, a series of aminobenzyloxyarylamide derivatives were designed and synthesized as κ opioid receptor antagonists. The κ opioid receptor binding ability of these compounds were evaluated with opioid receptors binding assays. Compounds 1a-d showed high affinity for κ opioid receptor. Especially for compound 1c, exhibited a significant Kivalue of 15.7?nM for κ opioid receptor binding and a higher selectivity over μ and δ opioid receptors compared to (±)LY2456302. In addition, compound 1c also showed potent κ antagonist activity with κ IC50?=?9.32?nM in [35S]GTP-γ-S functional assay. The potential use of the representative compounds as antidepressants was also investigated. The most potent compound 1c not only exhibited potent antidepressant activity in the mice forced swimming test, but also displayed the effect of anti-anxiety in the elevated plus-maze test.

Iron-Catalyzed C?H Alkynylation through Triazole Assistance: Expedient Access to Bioactive Heterocycles

Cera, Gianpiero,Haven, Tobias,Ackermann, Lutz

supporting information, p. 3577 - 3582 (2017/03/20)

Triazole assistance enabled the first iron-catalyzed C?H alkynylation of arenes, heteroarenes, and alkenes. The modular TAM directing group set the stage for a sequential C?H alkynylation/annulation strategy with ample scope, enabling the iron-catalyzed assembly of isoquinolones, pyridones, pyrrolones, and isoindolinones with high levels of chemo-, site-, and regioselectivity.

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