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5728-46-1

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5728-46-1 Usage

General Description

4'-Cyano-biphenyl-4-carboxylic acid, also known as 4'-cyanobiphenyl-4-carboxylic acid, is a chemical compound belonging to the class of biphenyls. It is a white to off-white powder with a molecular formula of C14H9NO2 and a molecular weight of 223.23 g/mol. 4'-CYANO-BIPHENYL-4-CARBOXYLIC ACID is used in the synthesis of liquid crystals and as a building block in the production of pharmaceuticals and agrochemicals. It is also utilized as an intermediate in the manufacturing of organic compounds and as a research chemical in laboratory settings. 4'-Cyano-biphenyl-4-carboxylic acid may pose a health hazard if ingested, inhaled, or in contact with the skin, and proper safety measures should be taken when handling and using this substance.

Check Digit Verification of cas no

The CAS Registry Mumber 5728-46-1 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 5,7,2 and 8 respectively; the second part has 2 digits, 4 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 5728-46:
(6*5)+(5*7)+(4*2)+(3*8)+(2*4)+(1*6)=111
111 % 10 = 1
So 5728-46-1 is a valid CAS Registry Number.

5728-46-1SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 18, 2017

Revision Date: Aug 18, 2017

1.Identification

1.1 GHS Product identifier

Product name 4-(4-cyanophenyl)benzoic acid

1.2 Other means of identification

Product number -
Other names cyanobiphenylcarboxylicacid

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:5728-46-1 SDS

5728-46-1Relevant articles and documents

Understanding the remarkable difference in liquid crystal behaviour between secondary and tertiary amides: The synthesis and characterisation of new benzanilide-based liquid crystal dimers

Strachan, Grant J.,Harrison, William T. A.,Storey, John M. D.,Imrie, Corrie T.

, p. 12600 - 12611 (2021)

A number of liquid crystal dimers have been synthesised and characterised containing secondary or tertiary (N-methyl) benzanilide-based mesogenic groups. The secondary amides all form nematic phases, and we present the first example of an amide to show the twist-bend nematic (NTB) phase. Only two of the correspondingN-methylated dimers formed a nematic phase and with greatly reduced nematic-isotropic transition temperatures. Characterisation using 2D ROESY NMR experiments, DFT geometry optimisation and X-ray diffraction reveal that there is a change in the preferred conformation of the benzanilide core on methylation, fromZtoE. The rotational barrier around the N-C(O) bond has been measured using variable temperature1H NMR spectroscopy. This dramatic change in shape accounts for the remarkable difference in liquid crystalline behaviour between these secondary and tertiary amide-based materials.

Amplification of Elementary Surface Reaction Steps on Transition Metal Surfaces Using Liquid Crystals: Dissociative Adsorption and Dehydrogenation

Yu, Huaizhe,Szilvási, Tibor,Wang, Kunlun,Gold, Jake I.,Bao, Nanqi,Twieg, Robert J.,Mavrikakis, Manos,Abbott, Nicholas L.

, p. 16003 - 16013 (2019)

Elementary reaction steps, including adsorption and dissociation, of a range of molecular adsorbates on transition metal surfaces have been elucidated in the context of chemical catalysis. Here we leverage this knowledge to design liquid crystals (LCs) supported on ultrathin polycrystalline gold films (predominant crystallographic face is (111)) that are triggered to undergo orientational transitions by dissociative adsorption and dehydrogenation reactions involving chlorine and carboxylic acids, respectively, thus amplifying these atomic-scale surface processes in situ into macroscopic optical signals. We use electronic structure calculations to predict that 4′-n-pentyl-4-biphenylcarbonitrile (5CB), a room temperature nematic LC, does not bind to Au(111) in an orientation that changes upon dissociative adsorption of molecular chlorine, a result validated by experiments. In contrast, 4-cyano-4-biphenylcarboxylic acid (CBCA) is calculated to bind strongly to Au(111) in a perpendicular orientation via dehydrogenation of the carboxylic acid group, which we confirmed using polarization-modulation infrared reflection-absorption spectroscopy. A maximum coverage of 0.07 monolayer of CBCA on the gold surface is sufficient to cause a perpendicular orientation of the LC. Dissociative adsorption of Cl2 gas on the gold surface, resulting in 0.5 monolayer coverage of Cl, displaces CBCA from Au(111) and thus triggers a strikingly visible change in orientation of the LC. Infrared spectroscopy established the orientation of adsorbed CBCA to be parallel to the Cl covered surface, with the COOH plane perpendicular to the surface, as predicted by first-principles calculations. These results demonstrate the use of first-principles calculations and transition metal surfaces to design LCs that report in situ targeted atomic-scale surface processes.

Lead discovery, chemical optimization, and biological evaluation studies of novel histone methyltransferase SET7 small-molecule inhibitors

Cao, Liyuan,Ding, Hong,Han, Jie,Hou, Zeng,Li, Yuanqing,Luo, Cheng,Min, Wenjian,Niu, Ao,Yang, Peng,Zhang, Rukang

, (2020/03/23)

The post-translational modifications of histones, including histone methylation and demethylation, control the expression switch of multiple genes. SET domain-containing lysine methyltransferase 7 (SET7) is the only methyltransferase, which can specifically monomethylate lysine-4 of histone H3 (H3K4me1) and play critical roles in various diseases, including breast cancer, hepatitis C virus (HCV), atherosclerotic vascular disease, diabetes, prostate cancer, hepatocellular carcinoma, and obesity. However, several known SET7 inhibitors exhibit weak activity or poor selectivity. Therefore, the development of novel SET7 inhibitors is highly desirable and of great clinical value. In this study, we identified 2–79 as a new hit compound by structure-based virtual screening and further AlphaLISA-based biochemical evaluation. Via chemical optimization, the synthesized compound DC21 was confirmed as a potent SET7 inhibitor with an IC50 value of 15.93 μM. The interaction between DC21 and SET7 was also validated through SPR experiment. Especially, DC21 retarded proliferation of MCF7 cells with an IC50 value of 25.84 μM in cellular level. In addition, DC21 has good selectivity for several other epigenetic targets, such as SUV39H1, G9a, NSD1, DOT1L and MOF. DC21 can serve as a lead compound to develop more potential SET7 inhibitors and as a chemical probe for SET7 biological function studies.

Palladium-catalyzed decarbonylative Suzuki-Miyaura cross-coupling of amides by carbon-nitrogen bond activation

Zhou, Tongliang,Ji, Chong-Lei,Hong, Xin,Szostak, Michal

, p. 9865 - 9871 (2019/11/11)

Palladium-catalyzed Suzuki-Miyaura cross-coupling or aryl halides is widely employed in the synthesis of many important molecules in synthetic chemistry, including pharmaceuticals, polymers and functional materials. Herein, we disclose the first palladium-catalyzed decarbonylative Suzuki-Miyaura cross-coupling of amides for the synthesis of biaryls through the selective activation of the N-C(O) bond of amides. This new method relies on the precise sequence engineering of the catalytic cycle, wherein decarbonylation occurs prior to the transmetallation step. The reaction is compatible with a wide range of boronic acids and amides, providing valuable biaryls in high yields (>60 examples). DFT studies support a mechanism involving oxidative addition, decarbonylation and transmetallation and provide insight into high N-C(O) bond activation selectivity. Most crucially, the reaction establishes the use of palladium catalysis in the biaryl Suzuki-Miyaura cross-coupling of the amide bond and should enable the design of a wide variety of cross-coupling methods in which palladium rivals the traditional biaryl synthesis from aryl halides and pseudohalides.

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