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3,4-dihydro-1H-2-benzopyran-1-one, also known as dihydroisocoumarin, is the simplest member of the dihydroisocoumarins class. It is a 3,4-dihydro derivative of isocoumarin, a type of organic compound with a unique chemical structure that has potential applications in various industries.

4702-34-5

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4702-34-5 Usage

Uses

Used in Pharmaceutical Industry:
3,4-dihydro-1H-2-benzopyran-1-one is used as an intermediate compound for the synthesis of various pharmaceuticals. Its unique chemical structure allows it to be a key component in the development of new drugs, particularly those targeting specific biological pathways.
Used in Chemical Synthesis:
In the field of organic chemistry, 3,4-dihydro-1H-2-benzopyran-1-one serves as a valuable building block for the synthesis of more complex molecules. Its reactivity and structural properties make it a versatile compound for creating a wide range of chemical products.
Used in Research and Development:
Due to its unique structure and potential applications, 3,4-dihydro-1H-2-benzopyran-1-one is used as a research compound in various scientific studies. It helps researchers understand the properties and behavior of dihydroisocoumarins and their potential uses in different industries, including pharmaceuticals, materials science, and chemical engineering.

Synthesis Reference(s)

Journal of the American Chemical Society, 79, p. 3165, 1957 DOI: 10.1021/ja01569a047Tetrahedron Letters, 37, p. 4179, 1996 DOI: 10.1016/0040-4039(96)00789-7

Check Digit Verification of cas no

The CAS Registry Mumber 4702-34-5 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 4,7,0 and 2 respectively; the second part has 2 digits, 3 and 4 respectively.
Calculate Digit Verification of CAS Registry Number 4702-34:
(6*4)+(5*7)+(4*0)+(3*2)+(2*3)+(1*4)=75
75 % 10 = 5
So 4702-34-5 is a valid CAS Registry Number.
InChI:InChI=1/C9H8O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2

4702-34-5SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 11, 2017

Revision Date: Aug 11, 2017

1.Identification

1.1 GHS Product identifier

Product name 3,4-dihydroisocoumarin

1.2 Other means of identification

Product number -
Other names 1-Isochromanone

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:4702-34-5 SDS

4702-34-5Relevant academic research and scientific papers

Cu(I)-Based Metal-Organic Frameworks as Efficient and Recyclable Heterogeneous Catalysts for Aqueous-Medium C-H Oxidation

Gao, Kuan,Huang, Chao,Yang, Yisen,Li, Hong,Wu, Jie,Hou, Hongwei

, p. 976 - 982 (2019)

The enantioselective transformation of ubiquitous C-H bonds into valuable C-O bonds offers an efficient synthetic approach to construct carbonyl functionalized molecules. However, the grand obstacles in the reaction are the selectivity issues and side reactions under the harsh reaction conditions. In order to overcome the limits, two Cu(I)-based MOFs {(NEt4)0.5[Cu3(TTPB)0.75(CN)0.5(H2O)]·H2O}n (1) and {[Cu2(TTPB)0.5]·DMF·2H2O}n (2) were synthesized (H4TTPB = 5,5′-(4′,5′-bis(4-(1H-tetrazol-5-yl)phenyl)-[1,1′:2′,1′′-terphenyl]-4,4′′-diyl) bis(1H-tetrazole)) under hydrothermal conditions with (triethylamine (TEA) and ethyldiisopropylamine (DIPEA) as structure-directing agents, respectively. Of these, 1 shows an anionic three-dimensional (3D) framework composed of two kinds of cagelike micropores with 7 × 17 ? and 10 × 17 ?, respectively. In comparison, 2 exhibits a 3D framework with open channels (14 × 8 ?). The stability studies showed that the crystallinity of 1 and 2 could remain in a series of organic solvents (ethanol, N,N-dimethylformamide, chloroform, dioxane, toluene) and acid and alkali aqueous solutions (pH = 1-13) at room temperature for 48 h. 1 and 2 with coordinatively unsaturated Cu(I) sites were applied as heterogeneous catalysts for the oxidation of arylacycloalkanes in aqueous medium and exhibited excellent catalytic activities, selectivities, and recyclabilities. Moreover, free-radical reaction mechanism and reversible valence-tautomeric conversions of central copper were confirmed during the process by control experiment.

9.4 T and 7.05 T magnetic fields accelerate a radical oxidation reaction with a hypervalent (tert-butylperoxy)iodane

Iba, Kaori,Fukuyoshi, Shu-Ichi,Kusumi, Takenori

, p. 716 - 717 (2004)

Strong magnetic fields produced by NMR spectrometers (300 and 400 MHz) accelerate the radical oxidation of isochroman with a hypervalent (tert-butylperoxy)iodane.

Di-tert-butyl Peroxide (DTBP)-Mediated Oxidative Cross- Coupling of Isochroman and Indole Derivatives

Jin, Likun,Feng, Jie,Lu, Guoping,Cai, Chun

, p. 2105 - 2110 (2015)

A metal-free C-C bond formation method via the oxidative cross-coupling reaction of isochroman and indole derivatives was established. Various α-fuctionalized cyclic ethers were achieved in satisfactory yields using di-tert-butyl peroxide (DTBP) as the oxidant. This method is also a potentially efficient strategy for the construction of cyclic ether-containing targets.

Visible-light-catalyzed direct benzylic C(sp3)-H amination reaction by cross-dehydrogenative coupling

Pandey, Ganesh,Laha, Ramkrishna

, p. 14875 - 14879 (2015)

A conceptually new and synthetically valuable cross-dehydrogenative benzylic C(sp3)-H amination reaction is reported by visible-light photoredox catalysis. This protocol employs DCA (9,10-dicyanoanthracene) as a visible-light-absorbing photoredox catalyst and an amide as the nitrogen source without the need of either a transition metal or an external oxidant. Amination: A metal and external oxidant-free benzylic amination driven by visible light in the presence of a sensitizer is reported (see picture). This approach is an innovative addition to the established procedures. The substrate scope and mechanistic experiments provide a good insight into the general reaction.

Synthesis and biological evaluation of 1-amino isochromans from 2-bromoethyl benzaldehyde and amines in acid medium

Fatima, Narjis,Reddy, B.V. Subba,Gowravaram, Sabitha,Yadav,Kadari, Sudhakar,Putta, Chandra Shekar

, p. 196 - 201 (2018)

We have developed a facile and efficient synthetic route to substituted isochromans for the first time by reacting 2-(2-bromoethyl)benzaldehyde with a variety of aryl, heteroaryl amines in AcOH. The reaction is catalyst/additive free and takes place at reflux conditions with short reaction time to furnish products in good to excellent yields. All the compounds have been characterized by spectral techniques such as IR, 1H NMR and Mass etc. Synthesized compounds were evaluated for antimicrobial activity against specific bacterial like 1) Staphylococcus strains aureus 2) Bacillus subtilis 3) Escherichia coli 4) Pseudomonas aeruginosa. Compounds 3e, 3n, 3 m, 3 l, 3 k, 3j and 3b showed most potent in vitro activity against bacterial strains.

Microwave-Assisted Oxidation of Side Chain Arenes by Magtrieve

Lukasiewicz, Marcin,Bogdal, Dariusz,Pielichowski, Jan

, p. 1269 - 1272 (2003)

A commercial tetravalent chromium dioxide (Magtrieve) as a magnetically retrievable oxidant is shown to be a very useful compound for microwave-assisted and conventional transformation of aromatic and alkyl aromatic molecules into the corresponding aryl ketones, quinones or lactones.

HCl-Catalyzed Aerobic Oxidation of Alkylarenes to Carbonyls

Niu, Kaikai,Shi, Xiaodi,Ding, Ling,Liu, Yuxiu,Song, Hongjian,Wang, Qingmin

, (2021/12/13)

The construction of C?O bonds through C?H bond functionalization remains fundamentally challenging. Here, a practical chlorine radical-mediated aerobic oxidation of alkylarenes to carbonyls was developed. This protocol employed commercially available HCl as a hydrogen atom transfer (HAT) reagent and air as a sustainable oxidant. In addition, this process exhibited excellent functional group tolerance and a broad substrate scope without the requirement for external metal and oxidants. The mechanistic hypothesis was supported by radical trapping, 18O labeling, and control experiments.

Two transition-metal-modified Nb/W mixed-addendum polyoxometalates for visible-light-mediated aerobic benzylic C–H oxidations

Chen, Xuenian,Gao, Fan,Li, Na,Li, Shujun,Ma, Yubin,Xiao, Wanru,Yu, Bing

supporting information, (2022/03/27)

The visible-light-induced selective oxidation of ubiquitous C–H bonds into valuable C=O bonds under aerobic conditions is one of the most attractive approaches for the construction of carbonyl-containing molecules. In this work, two transition metal-containing Nb/W mixed-addendum POMs dimers with the formula of K2Na2H5[(Fe(H2O)4)3(P2W15Nb3O62)2]?24H2O (POM[Fe]) and K2Na3H4[(Cr(H2O)4)3(P2W15Nb3O62)2]?32H2O (POM[Cr]) have been synthesized and characterized by various analytical and spectral techniques. POM[Fe] was proved to be an efficient photocatalyst for benzylic C–H oxidation under visible light and using oxygen as an oxidant to produce the corresponding carbonyl complex in good yields. A plausible mechanism involving superoxide radical was proposed for the catalytic reaction. POM[Fe] showed good reusability in the recycling experiments. IR spectroscopy and XRD analysis indicate that POM[Fe] can retain its integrity after catalysis.

Selective Aerobic Oxidation of Csp3-H Bonds Catalyzed by Yeast-Derived Nitrogen, Phosphorus, and Oxygen Codoped Carbon Materials

Ju, Zhao-Yang,Song, Li-Na,Chong, Ming-Ben,Cheng, Dang-Guo,Hou, Yang,Zhang, Xi-Ming,Zhang, Qing-Hua,Ren, Lan-Hui

supporting information, p. 3978 - 3988 (2022/03/16)

Nitrogen, phosphorus, and oxygen codoped carbon catalysts were successfully synthesized using dried yeast powder as a pyrolysis precursor. The yeast-derived heteroatom-doped carbon (yeast@C) catalysts exhibited outstanding performance in the oxidation of Csp3-H bonds to ketones and esters, giving excellent product yields (of up to 98% yield) without organic solvents at low O2pressure (0.1 MPa). The catalytic oxidation protocol exhibited a broad range of substrates (38 examples) with good functional group tolerance, excellent regioselectivity, and synthetic utility. The yeast-derived heteroatom-doped carbon catalysts showed good reusability and stability after recycling six times without any significant loss of activity. Experimental results and DFT calculations proved the important role of N-oxide (N+-O-) on the surface of yeast@C and a reasonable carbon radical mechanism.

Stepwise benzylic oxygenation via uranyl-photocatalysis

Hu, Deqing,Jiang, Xuefeng

supporting information, p. 124 - 129 (2022/01/19)

Stepwise oxygenation at the benzylic position (1°, 2°, 3°) of aromatic molecules was comprehensively established under ambient conditions via uranyl photocatalysis to produce carboxylic acids, ketones, and alcohols, respectively. The accuracy of the stepwise oxygenation was ensured by the tunability of catalytic activity in uranyl photocatalysis, which was adjusted by solvents and additives demonstrated through Stern–Volmer analysis. Hydrogen atom transfer between the benzylic position and the uranyl catalyst facilitated oxygenation, further confirmed by kinetic studies. Considerably improved efficiency of flow operation demonstrated the potential for industrial synthetic application.

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