Cas no 27328-86-5 (3-(Frifluoromethyl)benzoylacetonitrile)
3-(Frifluoromethyl)benzoylacetonitrile Chemical and Physical Properties
Names and Identifiers
-
- 3-Oxo-3-(3-(trifluoromethyl)phenyl)propanenitrile
- 3-(Trifluoromethyl)benzoylacetonitrile
- 3-Oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
- 2-Cyano-3’-(trifluoromethyl)acetophenone
- 3-Trifluoromethylbenzoylacetonitrile
- 2-Cyano-3'-(trifluoromethyl)acetophenone
- GEPORLBYZLQDOB-UHFFFAOYSA-N
- 3-Oxo-3-(3-trifluoromethyl-phenyl)-propionitrile
- PubChem12076
- Maybridge1_000123
- MixCom1_000233
- SBB094753
- PC7586
- FCH030264
- 3-(Frifluorome
- EN300-186991
- 27328-86-5
- 3-oxo-3-[3-(trifluoromethyl)phenyl]propionitrile
- MFCD00052315
- A5314
- FT-0604222
- AMY2005
- CS-0059264
- beta-oxo-3-(trifluoromethyl)benzenepropanenitrile
- CCG-255895
- Z317041986
- 3-(Frifluoromethyl)benzoylacetonitrile
- 2-Cyano-3 inverted exclamation mark -(trifluoromethyl)acetophenone
- DA-0827
- SCHEMBL139194
- AKOS000180384
- J-513000
- 3-Oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile #
- SY023818
- D-MENTHYLACRYLATE
- Benzenepropanenitrile,b-oxo-3-(trifluoromethyl)-
- DTXSID40334311
- 3-(Trifluoromethyl)benzoylacetonitrile, AldrichCPR
- 3-Oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile, 3-(Cyanoacetyl)benzotrifluoride, 3-(2-Cyanoethanoyl)benzotrifluoride
-
- MDL: MFCD00052315
- Inchi: 1S/C10H6F3NO/c11-10(12,13)8-3-1-2-7(6-8)9(15)4-5-14/h1-3,6H,4H2
- InChI Key: GEPORLBYZLQDOB-UHFFFAOYSA-N
- SMILES: FC(C1C=CC=C(C(CC#N)=O)C=1)(F)F
- BRN: 2373428
Computed Properties
- Exact Mass: 213.04000
- Monoisotopic Mass: 213.04
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 289
- 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: 2
- XLogP3: 2.4
- Topological Polar Surface Area: 40.9
Experimental Properties
- Color/Form: Not determined
- Density: 1.296
- Melting Point: 60-62°C
- Boiling Point: 280 ℃ at 760 mmHg
- Flash Point: 123.1±27.3 °C
- Refractive Index: 1.469
- PSA: 40.86000
- LogP: 2.80178
- Solubility: Not determined
3-(Frifluoromethyl)benzoylacetonitrile Security Information
- Signal Word:warning
- Hazard Statement: Toxic
-
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 - Hazardous Material transportation number:3439
- Hazard Category Code: 20/21/22-36/37/38
- Safety Instruction: S26-S36/37/39
-
Hazardous Material Identification:
- HazardClass:IRRITANT
- PackingGroup:III
- Risk Phrases:R20/21/22; R36/37/38
- Packing Group:III
- Safety Term:S26;S36/37/39
- Packing Group:III
- Storage Condition:Ambient temperatures.
3-(Frifluoromethyl)benzoylacetonitrile 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-(Frifluoromethyl)benzoylacetonitrile Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| Chemenu | CM192480-25g |
3-Oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile |
27328-86-5 | 95+% | 25g |
$447 | 2021-06-16 | |
| TRC | F765003-100mg |
3-(Frifluoromethyl)benzoylacetonitrile |
27328-86-5 | 100mg |
$ 50.00 | 2022-06-04 | ||
| TRC | F765003-250mg |
3-(Frifluoromethyl)benzoylacetonitrile |
27328-86-5 | 250mg |
$ 65.00 | 2022-06-04 | ||
| TRC | F765003-500mg |
3-(Trifluoromethyl)benzoylacetonitrile |
27328-86-5 | 500mg |
$ 104.00 | 2023-09-07 | ||
| TRC | F765003-1g |
3-(Trifluoromethyl)benzoylacetonitrile |
27328-86-5 | 1g |
$ 176.00 | 2023-09-07 | ||
| abcr | AB119316-1 g |
3-(Trifluoromethyl)benzoylacetonitrile, 97%; . |
27328-86-5 | 97% | 1g |
€72.50 | 2023-05-10 | |
| abcr | AB119316-5 g |
3-(Trifluoromethyl)benzoylacetonitrile, 97%; . |
27328-86-5 | 97% | 5g |
€168.00 | 2022-06-12 | |
| Apollo Scientific | PC7586-1g |
3-(Trifluoromethyl)benzoylacetonitrile |
27328-86-5 | 97% | 1g |
£30.00 | 2023-09-01 | |
| Apollo Scientific | PC7586-5g |
3-(Trifluoromethyl)benzoylacetonitrile |
27328-86-5 | 98+% | 5g |
£56.00 | 2024-07-28 | |
| Apollo Scientific | PC7586-10g |
3-(Trifluoromethyl)benzoylacetonitrile |
27328-86-5 | 97% | 10g |
£150.00 | 2023-09-01 |
3-(Frifluoromethyl)benzoylacetonitrile Suppliers
3-(Frifluoromethyl)benzoylacetonitrile Related Literature
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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2. Fe3O4/Au/Fe3O4 nanoflowers exhibiting tunable saturation magnetization and enhanced bioconjugationFeng Shi,Kunping Yan,Mingli Peng,Xiao Cheng,Yanling Luo,Xuemei Chen,V. A. L. Roy,Zuankai Wang Nanoscale, 2012,4, 747-751
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
Additional information on 3-(Frifluoromethyl)benzoylacetonitrile
Introduction to 3-(Trifluoromethyl)benzoylacetonitrile (CAS No. 27328-86-5)
3-(Trifluoromethyl)benzoylacetonitrile (CAS No. 27328-86-5) is a specialized organic compound that has garnered significant attention in the field of pharmaceutical and chemical research. This compound, characterized by its trifluoromethyl and benzoylacetonitrile functional groups, exhibits unique chemical properties that make it a valuable intermediate in the synthesis of various bioactive molecules.
The trifluoromethyl group, a key feature of this compound, is renowned for its ability to enhance metabolic stability and lipophilicity in drug candidates. This property has been extensively leveraged in the development of modern pharmaceuticals, where compounds with trifluoromethyl substitutions often demonstrate improved pharmacokinetic profiles. The presence of the benzoylacetonitrile moiety further contributes to the compound's versatility, enabling diverse chemical transformations that are essential for drug discovery and development.
In recent years, the demand for high-quality intermediates like 3-(trifluoromethyl)benzoylacetonitrile has surged due to advancements in medicinal chemistry. Researchers have increasingly recognized the importance of such intermediates in constructing complex molecular architectures that are critical for achieving desired biological activities. The compound's reactivity and stability make it an indispensable tool in synthetic chemistry, particularly in the preparation of novel heterocyclic compounds and other pharmacologically relevant molecules.
The synthesis of 3-(trifluoromethyl)benzoylacetonitrile typically involves multi-step reactions that require precise control over reaction conditions. The introduction of the trifluoromethyl group often necessitates specialized methodologies, such as halogenation followed by metal-catalyzed cross-coupling reactions. These synthetic routes highlight the compound's role as a building block in advanced chemical transformations.
One of the most compelling applications of 3-(trifluoromethyl)benzoylacetonitrile lies in its use as a precursor for biologically active compounds. For instance, researchers have utilized this intermediate to synthesize inhibitors targeting various therapeutic pathways. The trifluoromethyl group's influence on electronic properties and interactions with biological targets has been particularly valuable in developing drugs with enhanced binding affinities and selectivity.
The benzoylacetonitrile moiety also plays a crucial role in modulating the chemical behavior of the compound. It serves as a versatile handle for further functionalization, allowing chemists to introduce additional substituents or alter existing ones to fine-tune biological activity. This flexibility has made 3-(trifluoromethyl)benzoylacetonitrile a preferred choice for medicinal chemists working on complex drug design challenges.
In conclusion, 3-(trifluoromethyl)benzoylacetonitrile (CAS No. 27328-86-5) is a highly valuable intermediate in pharmaceutical research, offering unique chemical properties that facilitate the synthesis of innovative bioactive molecules. Its widespread use underscores its importance in advancing drug discovery and development efforts worldwide.
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