Cas no 71682-97-8 (3,4-Difluorobenzoylacetonitrile)
3,4-Difluorobenzoylacetonitrile Chemical and Physical Properties
Names and Identifiers
-
- Benzenepropanenitrile, 3,4-difluoro-b-oxo-
- 3-(3,4-difluorophenyl)-3-oxopropanenitrile
- 3,4-Difluorobenzoylacetonitrile
- 3',4'-difluorobenzoylacetonitrile
- 3,4-Difluoro-b-oxo-benzenepropanenitrile
- PubChem12030
- DMUDJKIYVPYJNF-UHFFFAOYSA-N
- EBD27464
- SBB089762
- AM1161
- NE54281
- 3,4-DIFLUORO BENZOYL ACETONITRILE
- AK163428
- 3,4-difluoro-beta-oxo-benzenepropanenitrile
- A9377
- 3-Oxo-3-(3,4-difluorophenyl)propanenitrile
- Benzenepropaneni
- AKOS000167691
- DTXSID70374240
- SY109590
- 71682-97-8
- FT-0604196
- EN300-53798
- DS-8061
- A1-00630
- MFCD02260781
- CS-0028795
- SCHEMBL11345564
- Benzenepropanenitrile, 3,4-difluoro-beta-oxo-
-
- MDL: MFCD02260781
- Inchi: 1S/C9H5F2NO/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5H,3H2
- InChI Key: DMUDJKIYVPYJNF-UHFFFAOYSA-N
- SMILES: FC1=C(C=CC(C(CC#N)=O)=C1)F
Computed Properties
- Exact Mass: 181.03400
- Monoisotopic Mass: 181.034
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 245
- 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
- XLogP3: 1.9
- Topological Polar Surface Area: 40.9
Experimental Properties
- Density: 1.3
- Boiling Point: 321.3°C at 760 mmHg
- Flash Point: 148.1°C
- Refractive Index: 1.497
- PSA: 40.86000
- LogP: 2.06118
3,4-Difluorobenzoylacetonitrile Security Information
- Hazard Category Code: 36/37/38
- Safety Instruction: S26; S36/37/39
- Risk Phrases:R36/37/38
3,4-Difluorobenzoylacetonitrile Customs Data
- HS CODE:2926909090
- Customs Data:
China Customs Code:
2926909090Overview:
2926909090 Other nitrile based compounds. 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
Summary:
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%
3,4-Difluorobenzoylacetonitrile Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Fluorochem | 022381-250mg |
3,4-Difluorobenzoylacetonitrile |
71682-97-8 | 96% | 250mg |
£39.00 | 2022-03-01 | |
| Fluorochem | 022381-1g |
3,4-Difluorobenzoylacetonitrile |
71682-97-8 | 96% | 1g |
£73.00 | 2022-03-01 | |
| Fluorochem | 022381-5g |
3,4-Difluorobenzoylacetonitrile |
71682-97-8 | 96% | 5g |
£223.00 | 2022-03-01 | |
| Fluorochem | 022381-10g |
3,4-Difluorobenzoylacetonitrile |
71682-97-8 | 96% | 10g |
£373.00 | 2022-03-01 | |
| Alichem | A019114542-1g |
3-(3,4-Difluorophenyl)-3-oxopropanenitrile |
71682-97-8 | 95% | 1g |
$204.00 | 2023-09-01 | |
| Alichem | A019114542-5g |
3-(3,4-Difluorophenyl)-3-oxopropanenitrile |
71682-97-8 | 95% | 5g |
$588.00 | 2023-09-01 | |
| TRC | D445420-1g |
3,4-Difluorobenzoylacetonitrile |
71682-97-8 | 1g |
$ 170.00 | 2022-06-05 | ||
| TRC | D445420-10g |
3,4-Difluorobenzoylacetonitrile |
71682-97-8 | 10g |
$ 1360.00 | 2022-06-05 | ||
| SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd. | D893615-1g |
3-(3,4-Difluorophenyl)-3-oxopropanenitrile |
71682-97-8 | ≥95% | 1g |
397.80 | 2021-05-17 | |
| SHANG HAI XIAN DING Biotechnology Co., Ltd. | BS779-1g |
3,4-Difluorobenzoylacetonitrile |
71682-97-8 | 95+% | 1g |
664CNY | 2021-05-08 |
3,4-Difluorobenzoylacetonitrile Related Literature
-
Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
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Zhonghua Xiang,Chuanqi Fang,Sanhua Leng,Dapeng Cao J. Mater. Chem. A, 2014,2, 7662-7665
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
-
Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
-
Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
Additional information on 3,4-Difluorobenzoylacetonitrile
3,4-Difluorobenzoylacetonitrile (CAS No. 71682-97-8): Properties, Applications, and Market Insights
3,4-Difluorobenzoylacetonitrile (CAS No. 71682-97-8) is a specialized organic compound widely used in pharmaceutical and agrochemical research. This fluorinated derivative of benzoylacetonitrile has gained attention due to its unique chemical properties and versatility in synthesis. With the increasing demand for fluorinated compounds in modern chemistry, understanding this molecule's characteristics and applications becomes crucial for researchers and industry professionals.
The molecular structure of 3,4-difluorobenzoylacetonitrile features two fluorine atoms at the 3 and 4 positions of the benzene ring, attached to a benzoylacetonitrile moiety. This specific arrangement contributes to its enhanced reactivity compared to non-fluorinated analogs, making it particularly valuable in nucleophilic substitution reactions. The compound typically appears as a white to pale yellow crystalline powder with a molecular weight of 195.15 g/mol and a melting point range of 78-82°C.
In pharmaceutical applications, 3,4-Difluorobenzoylacetonitrile CAS 71682-97-8 serves as a key intermediate for synthesizing various bioactive molecules. Recent studies highlight its role in developing potent kinase inhibitors, which are currently a hot topic in cancer research. The fluorination pattern of this compound often improves the metabolic stability and bioavailability of resulting drug candidates, addressing one of the major challenges in modern drug discovery.
The agrochemical industry also benefits from 3,4-difluorobenzoyl derivatives, where this compound contributes to the synthesis of novel pesticides and herbicides with improved environmental profiles. With growing concerns about sustainable agriculture, researchers are exploring how fluorinated compounds like 3,4-difluorobenzoylacetonitrile can help develop more targeted and eco-friendly crop protection agents.
From a synthetic chemistry perspective, 3,4-Difluorobenzoylacetonitrile 71682-97-8 offers several advantages. Its electron-withdrawing fluorine atoms activate the benzene ring for various transformations, while the acetonitrile group provides an additional reactive site for further functionalization. These characteristics make it a versatile building block for creating complex molecular architectures, answering the increasing demand for structurally diverse compounds in medicinal chemistry.
Market analysis shows steady growth in the demand for difluorobenzoyl compounds, driven by expanding pharmaceutical R&D and agricultural innovation. The global market for fluorinated fine chemicals is projected to grow at a CAGR of 5.8% from 2023 to 2030, with 3,4-difluorobenzoylacetonitrile maintaining its position as a sought-after intermediate. Manufacturers are responding to this trend by optimizing production processes to ensure consistent quality and supply.
Quality control for 3,4-Difluorobenzoylacetonitrile CAS No. 71682-97-8 typically involves HPLC analysis with purity standards exceeding 98%. Advanced characterization techniques like NMR spectroscopy and mass spectrometry confirm the compound's structural integrity. These rigorous quality measures address the pharmaceutical industry's need for high-purity intermediates, especially when developing GMP-compliant processes.
Storage and handling recommendations for 3,4-difluorobenzoylacetonitrile emphasize protection from moisture and light, with ideal storage conditions at 2-8°C in airtight containers. While not classified as hazardous under standard conditions, proper laboratory practices should be followed when working with this chemical, including the use of personal protective equipment as a precautionary measure.
Recent patent literature reveals innovative applications of 3,4-Difluorobenzoylacetonitrile 71682-97-8 in material science, particularly in developing specialty polymers and liquid crystals. The compound's ability to modify electronic properties makes it attractive for creating advanced materials with specific optical or electrical characteristics, aligning with current trends in smart material development.
For researchers considering 3,4-difluorobenzoylacetonitrile synthesis, several published routes exist, with the most common involving the reaction of 3,4-difluorobenzoyl chloride with acetonitrile derivatives. Process optimization continues to be an active area of investigation, particularly focusing on yield improvement and waste reduction to meet green chemistry principles.
The future outlook for 3,4-Difluorobenzoylacetonitrile (CAS 71682-97-8) remains positive, with anticipated growth in both traditional applications and emerging fields. As fluorine chemistry continues to play a pivotal role in life sciences and advanced materials, this compound's importance as a specialty chemical intermediate is likely to increase, offering opportunities for innovation across multiple industries.
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