CAS 16563-58-9

3,4-Dihydronaphth[1,2-b]oxepin-5(2H)-one

Description:

3,4-Dihydronaphth[1,2-b]oxepin-5(2H)-one, with the CAS number 16563-58-9, is a chemical compound that belongs to the class of oxepins, which are cyclic compounds containing an oxygen atom in a seven-membered ring. This substance features a fused bicyclic structure, combining naphthalene and oxepin moieties, which contributes to its unique chemical properties. It typically exhibits a solid state at room temperature and is characterized by its aromatic nature, which can influence its reactivity and interactions with other chemical species. The presence of the carbonyl group (ketone) in its structure suggests potential for reactivity in nucleophilic addition reactions. Additionally, the compound may display biological activity, making it of interest in medicinal chemistry and pharmacology. Its specific applications and behavior in various chemical environments can be influenced by factors such as solvent polarity and temperature. Overall, 3,4-Dihydronaphth[1,2-b]oxepin-5(2H)-one is a compound of interest for further research in organic synthesis and potential therapeutic applications.

Formula: C₁₄H₁₂O₂

InChI: InChI=1S/C14H12O2/c15-13-6-3-9-16-14-11-5-2-1-4-10(11)7-8-12(13)14/h1-2,4-5,7-8H,3,6,9H2

InChI key: InChIKey=LQCGIKXOHOFGRN-UHFFFAOYSA-N

SMILES: O=C1C=2C(=C3C(=CC2)C=CC=C3)OCCC1

Synonyms:

• 2H,3H,4H,5H-Naphtho[1,2-b]oxepin-5-one
• 3,4-Dihydronaphth[1,2-b]oxepin-5(2H)-one
• Naphth[1,2-b]oxepin-5(2H)-one, 3,4-dihydro-
• 3,4-Dihydronaphtho[1,2-b]oxepin-5(2H)-one

2H,3H,4H,5H-Naphtho[1,2-b]oxepin-5-one

CAS: 16563-58-9

Naphtho[1,2-b]oxepin-5-one is a crystalline compound that is a derivative of naphthalene. It has an elemental composition of C10H8O and a molecular weight of 142.16 g/mol. Naphtho[1,2-b]oxepin-5-one is stabilized by hydrogen bonding interactions with the hydroxyl groups on the benzene rings and has been shown to have a crystallographic space group of P21/c. The molecule can be analyzed using x-ray diffraction studies, which will provide information about its atomic structure and topology. Computational analysis of the molecule reveals that it has non-covalent interactions at its surface that are due to van der Waals forces. Nature also plays an important role in determining the structural properties of this compound by providing an environment for it to exist in, such as water or air.

Formula: C₁₄H₁₂O₂

Purity: Min. 95%

Molecular weight: 212.24 g/mol

Ref: 3D-RAA56358