62557-53-3

Basic information

• Product Name: 1-benzoxepin-3,5(2H,4H)-dione
• Synonyms: 1-benzoxepin-3,5(2H,4H)-dione
• CAS NO: 62557-53-3
• Molecular Formula: C10H8O3
• Molecular Weight: 176.16872
• EINECS: 263-595-8
• Mol File: 62557-53-3.mol

Chemical Properties

• Boiling Point: 353.6°C at 760 mmHg
• Flash Point: 160.7°C
• Appearance: /
• Density: 1.276g/cm³
• Vapor Pressure: 3.54E-05mmHg at 25°C
• Refractive Index: 1.564
• CAS DataBase Reference: 1-benzoxepin-3,5(2H,4H)-dione(CAS DataBase Reference)
• NIST Chemistry Reference: 1-benzoxepin-3,5(2H,4H)-dione(62557-53-3)
• EPA Substance Registry System: 1-benzoxepin-3,5(2H,4H)-dione(62557-53-3)

Safety Data

• Hazardous Substances Data: 62557-53-3(Hazardous Substances Data)

Usage

Uses

Used in Pharmaceutical Industry:
1-Benzoxepin-3,5(2H,4H)-dione is used as a key intermediate in the synthesis of various pharmaceutical compounds. Its structural versatility allows for the development of new drugs with potential therapeutic applications.
Used in Agrochemical Industry:
In the agrochemical sector, 1-Benzoxepin-3,5(2H,4H)-dione serves as an intermediate for the production of agrochemicals, such as pesticides and herbicides. Its reactivity enables the creation of effective compounds for crop protection and management.
Used in Organic Synthesis:
1-Benzoxepin-3,5(2H,4H)-dione is utilized as an intermediate in the synthesis of a wide range of organic compounds. Its unique chemical properties facilitate the formation of various molecules with potential applications in different industries.
Used in Research and Development:
Due to its interesting physical and chemical properties, 1-Benzoxepin-3,5(2H,4H)-dione is a subject of interest for further research and development. Scientists and researchers explore its potential applications in various fields, including material science, nanotechnology, and advanced chemical processes.

InChI:InChI=1/C10H8O3/c11-7-5-9(12)8-3-1-2-4-10(8)13-6-7/h1-4H,5-6H2

Upstream product

• 77956-92-4 methyl 2-(2-acetylphenoxy)acetate 
• 63815-27-0 2-(2'-acetylphenoxy)acetic acid ethyl ester 

Downstream Products

• 77956-47-9 3-benzylamino-1-benzoxepin-5(2H)-one 
• 77956-93-5 trans-3-methylamino-2,3,4,5-tetrahydro-1-benzoxepine-5-ol 
• 77956-93-5 cis-3-methylamino-2,3,4,5-tetrahydro-1-benzoxepine-5-ol 
• 77957-55-2 (3R,5R)-3-Morpholin-4-yl-2,3,4,5-tetrahydro-benzo[b]oxepin-5-ol; compound with toluene-4-sulfonic acid 
• 77957-55-2 (3S,5R)-3-Morpholin-4-yl-2,3,4,5-tetrahydro-benzo[b]oxepin-5-ol; compound with toluene-4-sulfonic acid 
• 77957-51-8 (3R,5R)-3-Piperidin-1-yl-2,3,4,5-tetrahydro-benzo[b]oxepin-5-ol; compound with toluene-4-sulfonic acid 
• 77957-51-8 (3S,5R)-3-Piperidin-1-yl-2,3,4,5-tetrahydro-benzo[b]oxepin-5-ol; compound with toluene-4-sulfonic acid 
• 77957-47-2 (3R,5R)-3-Pyrrolidin-1-yl-2,3,4,5-tetrahydro-benzo[b]oxepin-5-ol; compound with toluene-4-sulfonic acid 
• 77957-47-2 (3S,5R)-3-Pyrrolidin-1-yl-2,3,4,5-tetrahydro-benzo[b]oxepin-5-ol; compound with toluene-4-sulfonic acid 
• 77957-39-2 (3R,5R)-3-Butylamino-2,3,4,5-tetrahydro-benzo[b]oxepin-5-ol; compound with toluene-4-sulfonic acid 
• 77957-39-2 (3S,5R)-3-Butylamino-2,3,4,5-tetrahydro-benzo[b]oxepin-5-ol; compound with toluene-4-sulfonic acid 
• 77957-02-9 (3R,5R)-3-Diethylamino-2,3,4,5-tetrahydro-benzo[b]oxepin-5-ol; compound with toluene-4-sulfonic acid 
• 77957-02-9 (3S,5R)-3-Diethylamino-2,3,4,5-tetrahydro-benzo[b]oxepin-5-ol; compound with toluene-4-sulfonic acid 
• 102220-86-0 (3R,5R)-3-Dimethylamino-2,3,4,5-tetrahydro-benzo[b]oxepin-5-ol; compound with toluene-4-sulfonic acid 

Relevant articles and documents

An Enolate-Structure-Enabled Anionic Cascade Cyclization Reaction: Easy Access to Complex Scaffolds with Contiguous Six-, Five-, and Four-Membered Rings

Catalyst-free addition of ketone enolate to non-activated multiple C?C bonds involves non-complementary reaction partners and typically requires super-basic conditions. On the other hand, highly aggregated or solvated enolates are not reactive enough to undergo direct addition to alkenes or alkynes. Herein, we report a new anionic cascade reaction for one-step assembly of intriguing molecular scaffolds possessing contiguous six-, five-, and four-membered rings, representing a formal [2+2] enol–allene cycloaddition. Reaction proceeds under very mild conditions and with excellent diastereoselectivity. Deeper mechanistic and computational studies revealed unusually slow proton transfer phenomenon in cyclic ketone intermediate and explained peculiar stereochemical outcome.

Benzofuran Derivatives. Part 4. Synthesis of Benzofurans and 2,3,4,5-Tetrahydro-1-benzoxepin-3,5-diones

By treatment of ethyl 4- or 5-substituted 2-acetylphenoxyacetates 1 with potassium hydroxide in dry dioxane, benzofurans 2-7 and 2,3,4,5-tetrahydro-1-benzoxepin-3,5-diones 8 were obtained.The relative yields of benzofurans 2-7 and 2,3,4,5-tetrahydro-1-benzoxepin-3,5-diones 8 varied with the types of 4- or 5-substituents.The electron-donating 4-methoxyl group favored the formation of benzoxepins.On the other hand, electron-withdrawing substituents such as the 4-nitro group favored the formation of benzofurans.When esters 1 were treated with sodium amide,2,3-dihydrobenzofurans 2 were obtained exclusively regardless of 4- or 5-substituents.

Synthesis of 3-amino-2,3,4,5-tetrahydro-1-benzoxepine-5-ols and their action on gastric motility

3-Amino-2,3,4,5-tetrahydro-1-benzoxepine-5-ols are synthesized by condensation of 2,3,4,5-tetrahydro-1-benzoxepine-3,5-diones with amines and subsequent one or two step reduction. The pharmacological action of these compounds on the gastric motility of anesthetized rats is described. The effects both after parenteral and after enteral application were determined using a pressure recording technique. Dose response curves of KC 2450 (rac. cis-3-methylamino-2,3,4,5-tetrahydro-1-benzoxepine-5-ol hydrochloride; prop. INN for the base: exepanol) and of domperidone are given.