Cas no 79676-56-5 (2-(difluoromethyl)sulfanylbenzoic acid)
2-(difluoromethyl)sulfanylbenzoic acid Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,2-[(difluoromethyl)thio]-
- 2-(difluoromethylsulfanyl)benzoic acid
- 2-(DIFLUOROMETHYLTHIO)BENZOIC ACID
- 2-[(Difluoromethyl)thio]benzoic acid
- 2-(3-METHYLBENZOYL)OXAZOLE
- HMS1780C14
- 2-(difluoromethyl)sulfanylbenzoic acid
- FS-1093
- 2-(difluoromethylthio)benzoic acid, AldrichCPR
- MFCD01631518
- NCGC00342767-01
- Z57046945
- DTXSID20365800
- EN300-11458
- 2-((Difluoromethyl)thio)benzoic acid
- F2167-4728
- 2-[(difluoromethyl)sulfanyl]benzoic acid
- FT-0608786
- 2-(DIFLUOROMETHYLTHIO)BENZOICACID
- AB01334227-02
- SB85448
- 2-((Difluoromethyl)thio)benzoicacid
- A839736
- JJFFRJTXRATUEE-UHFFFAOYSA-N
- 79676-56-5
- AKOS001081147
- 2-[(Difluoromethyl)sulphanyl]benzoic acid
- 2-[(Difluoromethyl)thio]benzoic acid, 2-Carboxyphenyl difluoromethyl sulphide
-
- MDL: MFCD01631518
- Inchi: 1S/C8H6F2O2S/c9-8(10)13-6-4-2-1-3-5(6)7(11)12/h1-4,8H,(H,11,12)
- InChI Key: JJFFRJTXRATUEE-UHFFFAOYSA-N
- SMILES: S(C(F)F)C1C=CC=CC=1C(=O)O
Computed Properties
- Exact Mass: 204.00600
- Monoisotopic Mass: 204.006
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 187
- 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: 2.9
- Topological Polar Surface Area: 62.6A^2
Experimental Properties
- Color/Form: Solids
- Density: 1.4±0.1 g/cm3
- Melting Point: 150-152
- Boiling Point: 260.8±40.0 °C at 760 mmHg
- Flash Point: 111.5±27.3 °C
- Refractive Index: 1.541
- PSA: 62.60000
- LogP: 2.69950
- Sensitiveness: Stench
- Solubility: Not determined
- Vapor Pressure: 0.0±0.6 mmHg at 25°C
2-(difluoromethyl)sulfanylbenzoic acid Security Information
- Signal Word:warning
- Hazard Statement: Irritant/Stench
-
Warning Statement:
P264Thoroughly clean after treatment
P280Wear protective gloves/Wear protective clothing/Wear protective goggles/Wear a protective mask
P305If it enters the eyes
P351Rinse carefully with water for a few minutes
P338Remove the contact lens(If any)And easy to operate,Continue flushing
P337If eye irritation persists
P313Obtain medical advice/care - Hazard Category Code: 36/37/38-36-22
- Safety Instruction: S26-S36
-
Hazardous Material Identification:
- Safety Term:S26;S36
- Risk Phrases:R36/37/38
- Storage Condition:storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years)
2-(difluoromethyl)sulfanylbenzoic acid Customs Data
- HS CODE:2930909090
- Customs Data:
China Customs Code:
2930909090Overview:
2930909090. Other organic sulfur compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:30.0%
Declaration elements:
Product Name, component content, use to
Summary:
2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%
2-(difluoromethyl)sulfanylbenzoic acid Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Fluorochem | 005768-250mg |
2-(Difluoromethylthio)benzoic acid |
79676-56-5 | 95 | 250mg |
£10.00 | 2022-03-01 | |
| Fluorochem | 005768-1g |
2-(Difluoromethylthio)benzoic acid |
79676-56-5 | 95 | 1g |
£20.00 | 2022-03-01 | |
| Fluorochem | 005768-5g |
2-(Difluoromethylthio)benzoic acid |
79676-56-5 | 95 | 5g |
£78.00 | 2022-03-01 | |
| Matrix Scientific | 082229-1g |
2-[(Difluoromethyl)thio]benzoic acid, 97% |
79676-56-5 | 97% | 1g |
$66.00 | 2023-09-10 | |
| Matrix Scientific | 082229-10g |
2-[(Difluoromethyl)thio]benzoic acid, 97% |
79676-56-5 | 97% | 10g |
$328.00 | 2023-09-10 | |
| TRC | D452308-10mg |
2-(Difluoromethylthio)benzoic Acid |
79676-56-5 | 10mg |
$ 50.00 | 2022-06-05 | ||
| TRC | D452308-50mg |
2-(Difluoromethylthio)benzoic Acid |
79676-56-5 | 50mg |
$ 65.00 | 2022-06-05 | ||
| TRC | D452308-100mg |
2-(Difluoromethylthio)benzoic Acid |
79676-56-5 | 100mg |
$ 80.00 | 2022-06-05 | ||
| Apollo Scientific | PC0270-1g |
2-[(Difluoromethyl)sulphanyl]benzoic acid |
79676-56-5 | 95% | 1g |
£32.00 | 2025-02-19 | |
| A2B Chem LLC | AC34284-250mg |
2-((Difluoromethyl)thio)benzoic acid |
79676-56-5 | 250mg |
$17.00 | 2024-04-19 |
2-(difluoromethyl)sulfanylbenzoic acid Related Literature
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1. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
Additional information on 2-(difluoromethyl)sulfanylbenzoic acid
Comprehensive Overview of 2-(Difluoromethyl)sulfanylbenzoic Acid (CAS No. 79676-56-5): Properties, Applications, and Industry Insights
2-(Difluoromethyl)sulfanylbenzoic acid (CAS No. 79676-56-5) is a fluorinated aromatic carboxylic acid derivative with a unique molecular structure, combining a difluoromethylsulfanyl moiety with a benzoic acid backbone. This compound has garnered significant attention in pharmaceutical and agrochemical research due to its potential as a versatile building block for synthesizing bioactive molecules. The presence of both fluorine and sulfur atoms in its structure enhances its metabolic stability and lipophilicity, making it valuable for drug design and crop protection formulations.
In recent years, the demand for fluorinated compounds like 2-(difluoromethyl)sulfanylbenzoic acid has surged, driven by trends in green chemistry and sustainable synthesis. Researchers are increasingly exploring its role in developing enzyme inhibitors and antimicrobial agents, addressing global challenges such as antibiotic resistance. Its CAS number 79676-56-5 is frequently searched in scientific databases, reflecting its relevance in medicinal chemistry and material science.
The compound’s synthesis typically involves electrophilic fluorination or nucleophilic substitution reactions, with optimized protocols focusing on atom economy and low-waste production. Analytical techniques like NMR spectroscopy and HPLC-MS are critical for quality control, ensuring purity for high-value applications. Industry stakeholders often inquire about its solubility (moderate in polar organic solvents) and thermal stability (decomposes above 200°C), which are key for formulation development.
Beyond pharmaceuticals, 2-(difluoromethyl)sulfanylbenzoic acid is investigated for electronic materials, where its fluorine-sulfur synergy may improve charge transport in organic semiconductors. Startups and academic labs are patenting derivatives for OLEDs and lithium-ion battery additives, aligning with the renewable energy boom. This dual applicability positions it as a cross-industry innovation driver.
Environmental and regulatory considerations are paramount. While not classified as hazardous, its biodegradation pathways and ecotoxicity are under study to comply with REACH and FDA guidelines. Suppliers emphasize GMP-grade production to meet pharmaceutical standards, while cost-effective scaling methods remain a hot topic in process chemistry forums.
In summary, 2-(difluoromethyl)sulfanylbenzoic acid (CAS 79676-56-5) exemplifies the convergence of fluorine chemistry and functional materials. Its expanding role in drug discovery and clean energy technologies underscores its scientific and commercial value, making it a compound to watch in next-generation R&D.
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