Cas no 2557-13-3 (Methyl 3-(trifluoromethyl)benzoate)

Methyl 3-(trifluoromethyl)benzoate is a fluorinated aromatic ester with the molecular formula C9H7F3O2. It serves as a versatile intermediate in organic synthesis, particularly in pharmaceutical and agrochemical applications, due to the presence of the trifluoromethyl group, which enhances metabolic stability and lipophilicity. The compound exhibits excellent reactivity in cross-coupling reactions, esterifications, and nucleophilic substitutions. Its high purity and stability under standard conditions make it suitable for precision chemical processes. The ester functionality allows for further derivatization, enabling the synthesis of complex molecules. This compound is commonly used in research and industrial settings for developing bioactive compounds and advanced materials.
Methyl 3-(trifluoromethyl)benzoate structure
2557-13-3 structure
Product Name:Methyl 3-(trifluoromethyl)benzoate
CAS No:2557-13-3
MF:C9H7F3O2
MW:204.145893335342
MDL:MFCD00043543
CID:43168
PubChem ID:520213
Update Time:2025-11-02

Methyl 3-(trifluoromethyl)benzoate Chemical and Physical Properties

Names and Identifiers

    • Methyl 3-(trifluoromethyl)benzoate
    • Methyl 3-Trifluoromethyl benzoate
    • Methyl3-(trifluoromethyl)benzene
    • RARECHEM AL BF 0072
    • TIMTEC-BB SBB007893
    • 3-(TRIFLUOROMETHYL)BENZOIC ACID METHYL ESTER
    • 3-TRIFLUOROMETHYL-BENZOIC AIC METHYL ESTER
    • 3-CARBOMETHOXYBENZOTRIFLUORIDE
    • METHYL M-(TRIFLUOROMETHYL)BENZOATE
    • METHYL ALPHA,ALPHA,ALPHA-TRIFLUORO-M-TOLUATE
    • M-CARBOMETHOXYBENZOTRIFLUORIDE
    • methyl m-trifluoromethylbenzoate
    • Methyl α,α,α-Trifluoro-m-toluate
    • Methyl 3-trifluoromethylbenzoate
    • methyl3-(trifluoromethyl)benzoate
    • MTF-BOM
    • 3-(Trifluoromethyl) benzoic acid methyl ester
    • QQHNNQCWKYFNAC-UHFFFAOYSA-N
    • 3-(Methoxycarbonyl)benzotrifluoride
    • Benzoic acid, 3-(trifluoromethyl)-, methyl ester
    • Methyl alpha,alpha,al
    • 2557-13-3
    • methyl-3-(trifluoromethyl)benzoate
    • A5145
    • 3-trifluoromethylbenzoic acid methyl ester
    • 4-CF3-C6H4-COOCH3
    • NS00005262
    • UNII-X4KFZ8W2X2
    • FT-0613931
    • InChI=1/C9H7F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h2-5H,1H3
    • J-522103
    • F11226
    • DTXSID10334282
    • J-016050
    • Methyl 3-(trifluoromethyl)benzoate, 99%
    • PB42405
    • SCHEMBL40351
    • M-TOLUIC ACID, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-, METHYL ESTER
    • AKOS008908786
    • FT-0658464
    • X4KFZ8W2X2
    • CS-W015430
    • M1718
    • PS-8143
    • NPOGEIMWQNPYDO-UHFFFAOYSA-N
    • m-Toluic acid, alpha,alpha,alpha-trifluoro-, methyl ester
    • Methyl, 3-trifluoromethylbenzoate
    • QQHNNQCWKYFNAC-UHFFFAOYSA-
    • 3-(trifluoromethyl)benzoic acidmethyl ester
    • SDCCGMLS-0066267.P001
    • MFCD00043543
    • AC-23558
    • 3-trifluoromethyl-benzoic acid methyl ester
    • methyl-3(trifluoromethyl)benzoate
    • EN300-183225
    • AM20050260
    • methyl 3-(trifluoromethyl) benzoate
    • DTXCID20285372
    • 607-745-6
    • 457-830-5
    • MDL: MFCD00043543
    • Inchi: 1S/C9H7F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h2-5H,1H3
    • InChI Key: QQHNNQCWKYFNAC-UHFFFAOYSA-N
    • SMILES: FC(C1C=CC=C(C(=O)OC)C=1)(F)F
    • BRN: 1963428

Computed Properties

  • Exact Mass: 204.04000
  • Monoisotopic Mass: 204.039814
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 213
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 3.3
  • Topological Polar Surface Area: 26.3

Experimental Properties

  • Color/Form: Colorless Transparent Liquid
  • Density: 1.29
  • Boiling Point: 198°C(lit.)
  • Flash Point: 40 oC
  • Refractive Index: 1.452-1.454
  • PSA: 26.30000
  • LogP: 2.49200
  • Solubility: Not available

Methyl 3-(trifluoromethyl)benzoate Security Information

  • Symbol: GHS02 GHS07
  • Prompt:warning
  • Signal Word:Warning
  • Hazard Statement: H226,H315,H319,H335
  • Warning Statement: P261,P305+P351+P338
  • Hazardous Material transportation number:UN 3272 3/PG 3
  • WGK Germany:3
  • Hazard Category Code: R10;R36/37/38
  • Safety Instruction: S26-S36/37/39-S37/39-S16
  • Hazardous Material Identification: Xi
  • Packing Group:III
  • Hazard Level:3.2
  • HazardClass:3.2
  • PackingGroup:III
  • Safety Term:3.2
  • Packing Group:III
  • Risk Phrases:R10; R36/37/38
  • Storage Condition:Flammable area

Methyl 3-(trifluoromethyl)benzoate Customs Data

  • HS CODE:2916399090
  • Customs Data:

    China Customs Code:

    2916399090

    Overview:

    2916399090 Other aromatic monocarboxylic acids. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, Acrylic acid\Acrylates or esters shall be packaged clearly

    Summary:

    2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

Methyl 3-(trifluoromethyl)benzoate Pricemore >>

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Methyl 3-(trifluoromethyl)benzoate Suppliers

Suzhou Senfeida Chemical Co., Ltd
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(CAS:2557-13-3)Methyl 3-(trifluoromethyl)benzoate
Order Number:sfd12770
Stock Status:in Stock
Quantity:200kg
Purity:99.9%
Pricing Information Last Updated:Friday, 19 July 2024 14:36
Price ($):discuss personally
Tiancheng Chemical (Jiangsu) Co., Ltd
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(CAS:2557-13-3)Methyl 3-(trifluoromethyl)benzoate
Order Number:LE1547;LE14718
Stock Status:in Stock
Quantity:25KG,200KG,1000KG
Purity:99%
Pricing Information Last Updated:Friday, 20 June 2025 11:40
Price ($):discuss personally

Methyl 3-(trifluoromethyl)benzoate Related Literature

Additional information on Methyl 3-(trifluoromethyl)benzoate

Methyl 3-(Trifluoromethyl)benzoate (CAS No. 2557-13-3): Properties, Applications, and Market Insights

Methyl 3-(trifluoromethyl)benzoate (CAS No. 2557-13-3) is a versatile fluorinated aromatic ester widely used in pharmaceuticals, agrochemicals, and specialty chemicals. This compound, also known as methyl m-trifluoromethylbenzoate, has gained significant attention due to its unique chemical properties and broad applicability. With the increasing demand for fluorinated compounds in modern chemistry, Methyl 3-(trifluoromethyl)benzoate stands out as a key intermediate in synthetic processes.

The molecular structure of Methyl 3-(trifluoromethyl)benzoate features a benzene ring substituted with both a trifluoromethyl group (-CF3) and a methyl ester (-COOCH3) at the meta position. This specific arrangement contributes to its enhanced stability and reactivity profile, making it particularly valuable in organofluorine chemistry. The presence of the trifluoromethyl group significantly alters the compound's electronic properties, often leading to improved bioavailability and metabolic stability when incorporated into larger molecules.

In the pharmaceutical industry, Methyl 3-(trifluoromethyl)benzoate CAS 2557-13-3 serves as a crucial building block for the synthesis of various active pharmaceutical ingredients (APIs). Recent studies highlight its use in developing anti-inflammatory drugs and CNS-targeting compounds, addressing current healthcare challenges. The compound's fluorine-containing moiety has shown particular promise in enhancing drug potency while maintaining safety profiles, a key consideration in modern drug design.

The agrochemical sector extensively utilizes Methyl 3-(trifluoromethyl)benzoate in the production of advanced crop protection agents. With growing global concerns about food security and sustainable agriculture, this compound contributes to the development of more effective and environmentally friendly pesticides and herbicides. Its structural features help create products with improved target specificity and reduced environmental persistence, aligning with current regulatory trends.

From a synthetic chemistry perspective, Methyl 3-(trifluoromethyl)benzoate 2557-13-3 offers several advantages. The ester functionality provides a convenient handle for further transformations, while the electron-withdrawing trifluoromethyl group activates the aromatic ring for various electrophilic substitution reactions. These characteristics make it a preferred choice for constructing complex molecular architectures in medicinal chemistry and material science applications.

The global market for Methyl 3-(trifluoromethyl)benzoate has shown steady growth, driven by increasing demand from pharmaceutical manufacturers and agrochemical producers. Market analysts project continued expansion, particularly in Asia-Pacific regions where fine chemical production is rapidly developing. Current research focuses on optimizing production processes to enhance yield and purity while reducing environmental impact, reflecting the industry's commitment to green chemistry principles.

Quality control of Methyl 3-(trifluoromethyl)benzoate typically involves advanced analytical techniques such as HPLC, GC-MS, and NMR spectroscopy. These methods ensure the compound meets stringent purity requirements for sensitive applications. Storage recommendations generally suggest keeping the material in cool, dry conditions away from strong oxidizing agents to maintain stability over extended periods.

Recent innovations in fluorination techniques have opened new possibilities for modifying Methyl 3-(trifluoromethyl)benzoate derivatives. Researchers are exploring its potential in emerging fields like organic electronics and advanced materials, where the combination of aromaticity and fluorine substitution can impart desirable electronic properties. These developments position the compound as a valuable asset in cutting-edge technological applications.

Environmental considerations regarding Methyl 3-(trifluoromethyl)benzoate focus on its biodegradation pathways and ecotoxicological profile. While fluorinated compounds traditionally raise concerns about persistence, ongoing research aims to develop more environmentally benign variants and processing methods. Regulatory bodies continue to monitor the compound's safety profile, ensuring compliance with evolving chemical safety standards worldwide.

For researchers and industrial users seeking high-purity Methyl 3-(trifluoromethyl)benzoate, several specialized suppliers offer the compound in various quantities. The selection process should consider factors like certification standards, batch-to-batch consistency, and technical support availability. Many suppliers now provide detailed technical data sheets and application notes to assist customers in optimizing their processes.

Looking ahead, Methyl 3-(trifluoromethyl)benzoate CAS 2557-13-3 is poised to maintain its importance in synthetic chemistry. Its unique combination of chemical functionality and structural versatility ensures continued relevance across multiple industries. As synthetic methodologies advance and new applications emerge, this compound will likely play an increasingly significant role in addressing contemporary scientific and technological challenges.

Recommended suppliers
Suzhou Senfeida Chemical Co., Ltd
(CAS:2557-13-3)Methyl 3-(trifluoromethyl)benzoate
sfd12770
Purity:99.9%
Quantity:200kg
Price ($):Inquiry
Email
Tiancheng Chemical (Jiangsu) Co., Ltd
(CAS:2557-13-3)Methyl 3-(trifluoromethyl)benzoate
LE1547;LE14718
Purity:99%/99%
Quantity:25KG,200KG,1000KG/25KG,200KG,1000KG
Price ($):Inquiry/Inquiry
Email